ContaminantDB: Thiocarbanilide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:56:51 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM009021

Identification

Common Name

Thiocarbanilide

Class

Small Molecule

Description

Thiourea in which each nitrogen carries a phenyl substituent.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Diphenyl-2-thiourea	ChEBI
1,3-Diphenylthiourea	ChEBI
Diphenylthiourea	ChEBI
DPTU	ChEBI
S-Diphenylthiourea	ChEBI
Sulfocarbanilide	ChEBI
Sym-diphenylthiourea	ChEBI
Thiocarbanilide	ChEBI
Sulphocarbanilide	Generator
13-Diphenylthiourea	ChEMBL
13-Diphenyl-thiourea	ChEMBL

Chemical Formula

C₁₃H₁₂N₂S

Average Molecular Mass

228.310 g/mol

Monoisotopic Mass

228.072 g/mol

CAS Registry Number

102-08-9

IUPAC Name

N,N'-diphenylcarbamimidothioic acid

Traditional Name

thiocarbanilide

SMILES

SC(NC1=CC=CC=C1)=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChI Key

FCSHMCFRCYZTRQ-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
Thiourea
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen 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	0.04 g/L	ALOGPS
logP	3.56	ALOGPS
logP	5.12	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.93 m³·mol⁻¹	ChemAxon
Polarizability	24.08 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	splash10-004i-0090000000-d53f39b923529c1d6c28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-6590000000-d8793bada36ae2a7c20d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9200000000-55874d711bbf2acf61c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002u-6960000000-1f372f6c4a93a19e89b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9410000000-5b6770b4933396a7f679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-7665ea115bc3173fbda9	Spectrum