ContaminantDB: thiambutosine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:22:27 UTC

Update Date

2016-11-09 01:22:49 UTC

Accession Number

CHEM042885

Identification

Common Name

thiambutosine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅N₃OS

Average Molecular Mass

343.490 g/mol

Monoisotopic Mass

343.172 g/mol

CAS Registry Number

500-89-0

IUPAC Name

1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea

Traditional Name

1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea

SMILES

CCCCOC1=CC=C(NC(=S)NC2=CC=C(C=C2)N(C)C)C=C1

InChI Identifier

InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)

InChI Key

JYCBKPOKWDDOOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-phenylthioureas. N-phenylthioureas are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylthioureas

Direct Parent

N-phenylthioureas

Alternative Parents

Substituents

N-phenylthiourea
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Phenoxy compound
Alkyl aryl ether
Thiourea
Tertiary amine
Ether
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.0045 g/L	ALOGPS
logP	4.25	ALOGPS
logP	5.28	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	4.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.81 m³·mol⁻¹	ChemAxon
Polarizability	40.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-0006-2349000000-f48ad0b54c5324f86c22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-5942000000-449fee6e7c1202a1224f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9500000000-81ed90b4ceb5e3625dda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p6-0935000000-4b4f0b05b3deef6c4a06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p9-1910000000-900ea5e569047c547dd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-1900000000-11271ca16cfbe908ddcf	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

Not Available

PubChem Compound ID

10380

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

thiambutosine (CHEM042885)

Structure for CHEM042885: thiambutosine