ContaminantDB: prothiocarb

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:20:29 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042857

Identification

Common Name

prothiocarb

Class

Small Molecule

Description

A monothiocarbamic ester that is ethanethiol in which the hydrogen attached to the sulfur is replaced by a carbamoyl group. Formerly used (generally as the hydrochloride salt) as an agricultural fungicide, it is not approved for use within the European Union.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3-Dimethylaminopropyl)thiocarbamic acid S-ethyl ester	ChEBI
S-Ethyl (3-dimethylaminopropyl)thiocarbamate	ChEBI
S-Ethyl N-[3-(dimethylamino)propyl]carbamothioate	ChEBI
N-(3-Dimethylaminopropyl)thiocarbamate S-ethyl ester	Generator
S-Ethyl (3-dimethylaminopropyl)thiocarbamic acid	Generator
S-Ethyl N-[3-(dimethylamino)propyl]carbamothioic acid	Generator
(3-{[(ethylsulphanyl)(hydroxy)methylidene]amino}propyl)dimethylamine	Generator

Chemical Formula

C₈H₁₈N₂OS

Average Molecular Mass

190.310 g/mol

Monoisotopic Mass

190.114 g/mol

CAS Registry Number

19622-08-3

IUPAC Name

(3-{[(ethylsulfanyl)(hydroxy)methylidene]amino}propyl)dimethylamine

Traditional Name

(3-{[(ethylsulfanyl)(hydroxy)methylidene]amino}propyl)dimethylamine

SMILES

CCSC(O)=NCCCN(C)C

InChI Identifier

InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)

InChI Key

YRRBXJLFCBCKNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocarbonyl compounds

Sub Class

Thiocarbamic acid derivatives

Direct Parent

Thiocarbamic acid derivatives

Alternative Parents

Substituents

Tertiary aliphatic amine
Thiocarbamic acid derivative
Tertiary amine
Carbonic acid derivative
Sulfenyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amino compound (CHEBI:82084 )
monothiocarbamic ester (CHEBI:82084 )

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	5.67 g/L	ALOGPS
logP	0.92	ALOGPS
logP	-1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	55.49 m³·mol⁻¹	ChemAxon
Polarizability	22.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ik9-8900000000-97feceaaef92b8206f95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2i-9400000000-2a4d4ebfaf80980ea650	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c13-9000000000-06ebc7eb0be4f7b902f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-9700000000-1723f672f0dcbb12ede1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0iml-9700000000-062537bb2186a34f5d8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9100000000-4840b8a9b448a0e21e30	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

Not Available

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

Not Available

ChEBI ID

82084

PubChem Compound ID

29697

Kegg Compound ID

C18943

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1063650

prothiocarb (CHEM042857)

Structure for CHEM042857: prothiocarb