ContaminantDB: (1,2-Phenylenebis(iminocarbonothioyl)) biscarbamic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:48:33 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004521

Identification

Common Name

(1,2-Phenylenebis(iminocarbonothioyl)) biscarbamic acid

Class

Small Molecule

Description

A member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene	ChEBI
1,2-Bis(3-ethoxycarbonyl-2-thioureido) benzene	ChEBI
1,2-Di-(3-ethoxycarbonyl-2-thioureido)benzene	ChEBI
4,4'-O-Phenylenebis(ethyl 3-thioallophanate)	ChEBI
Diethyl 4,4'-O-phenylenebis(3-thioallophanate)	ChEBI
Diethyl N,n'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate	ChEBI
Diethyl N,n'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]	ChEBI
Ethyl thiophanate	ChEBI
Thiophanat	ChEBI
4,4'-O-Phenylenebis(ethyl 3-thioallophanic acid)	Generator
Diethyl 4,4'-O-phenylenebis(3-thioallophanic acid)	Generator
Diethyl N,n'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamic acid	Generator
Diethyl N,n'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamic acid]	Generator
Ethyl thiophanic acid	Generator
Thiophanic acid	Generator
Ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamic acid	Generator
Bis-thioallophanate, dimethylphenylene	MeSH
Cercobin m-70	MeSH
Dimethylphenylene bis thioallophanate	MeSH
Thiophanate-methyl	MeSH
Thiophanate methyl	MeSH
Cercobin m70	MeSH
Cercobin m 70	MeSH
Dimethylphenylene bis-thioallophanate	MeSH
Thiophanate	MeSH
Mildothane	MeSH

Chemical Formula

C₁₄H₁₈N₄O₄S₂

Average Molecular Mass

370.440 g/mol

Monoisotopic Mass

370.077 g/mol

CAS Registry Number

23564-06-9

IUPAC Name

ethoxy({[(2-{N-[ethoxy(hydroxy)methylidene]-(C-sulfanylcarbonimidoyl)amino}phenyl)thio(carbonoimidyl)]imino})methanol

Traditional Name

ethoxy({[(2-{N-[ethoxy(hydroxy)methylidene]-(C-sulfanylcarbonimidoyl)amino}phenyl)thio(carbonoimidyl)]imino})methanol

SMILES

CCOC(O)=NC(S)=NC1=CC=CC=C1N=C(S)N=C(O)OCC

InChI Identifier

InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)

InChI Key

YFNCATAIYKQPOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:82060 )
thioureas (CHEBI:82060 )
benzimidazole precursor fungicide (CHEBI:82060 )
carbamate fungicide (CHEBI:82060 )
Carbamate fungicides (C18918 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	2.86	ALOGPS
logP	4.99	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.36 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-6092000000-b699f48f4b865a36209f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0fr6-9600000000-ff6c08b4f57c8d710dfa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0udl-6900000000-5da7f29d2f416db47f13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0f6t-0930000000-b6ce0e6cb41da343c9bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0910000000-403bf0a2f1162125ae33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-3900000000-24275d551f281253648f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-1900000000-068f7a5b3d6cd599dfcf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0ufr-0964000000-b1f497f0e09ed479f113	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0900000000-a8463d7a4567ec5a3bef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0fr6-9600000000-fdf988fd8585f97c71c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-066r-0900000000-a1fb704c119875ccd6d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-05mk-0900000000-266113259af69add4b56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-052b-0900000000-75eddc17d16d8f730b25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-052b-0900000000-ddb941d69029cc0dfdc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-1096000000-e46e8aa49b5067a4aab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-3190000000-2247471596517aa5d8fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2390000000-838debcb001e0f8b942e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0080-6695000000-c7ad0fa81523d78c51a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-6891000000-577eac63440c1c268947	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052k-9720000000-fdf4e2a38f1d1921487c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259024

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

2297684

ChEBI ID

82060

PubChem Compound ID

Not Available

Kegg Compound ID

C18918

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(1,2-Phenylenebis(iminocarbonothioyl)) biscarbamic acid (CHEM004521)

Structure for CHEM004521: (1,2-Phenylenebis(iminocarbonothioyl)) biscarbamic acid