ContaminantDB: Phenylthiourea

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:35:03 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004112

Identification

Common Name

Phenylthiourea

Class

Small Molecule

Description

A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing.

Contaminant Sources

Clean Air Act Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Phenyl-2-thiourea	ChEBI
alpha-Phenylthiourea	ChEBI
Monophenyl thiourea	ChEBI
Phenyl-2-thiourea	ChEBI
Phenylthiocarbamide	ChEBI
Phenylthiourea	ChEBI
PHNHC(=S)NH2	ChEBI
PHNHC(S)NH2	ChEBI
PHNHCSNH2	ChEBI
PTC	ChEBI
PTU	ChEBI
a-Phenylthiourea	Generator
Α-phenylthiourea	Generator

Chemical Formula

C₇H₈N₂S

Average Molecular Mass

152.217 g/mol

Monoisotopic Mass

152.041 g/mol

CAS Registry Number

103-85-5

IUPAC Name

phenylthiourea

Traditional Name

N-phenylthiourea

SMILES

NC(=S)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

InChI Key

FULZLIGZKMKICU-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

thioureas (CHEBI:46261 )

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	0.9 g/L	ALOGPS
logP	0.57	ALOGPS
logP	1.77	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.59 m³·mol⁻¹	ChemAxon
Polarizability	16.05 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvl-9500000000-8990135a58f8cf945720	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-066r-7900000000-b7645142fb3ba2ce242c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014i-4900000000-1b37c3293603e6a0d97e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-014i-2900000000-5879f0b65c184e92a8d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-3900000000-818b94558507c769ce32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000f-7900000000-b4a7cdf5d51c1303ce15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000l-9700000000-991c48e90f4e4908139c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udu-4900000000-91dbee43750617a9af6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udu-4900000000-f012ed54bf3ee14e91c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-052u-9600000000-5433e98811c69e76aefa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4l-9400000000-79c8955f5b176e6f4be6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-2900000000-7a170692cb97bdc78834	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-2900000000-2f578f2783e5c42f54f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-b7df954157ceaa208d15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxu-4900000000-113de7c65fde913d7d73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-74d332d9eca2b51db781	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9200000000-dffb9791909ac4a6f898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9000000000-689ea80bb83e4cac890f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-5fa21b1c5cd9d93ae695	Spectrum