ContaminantDB: Pyrimidine-2-thiol

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:00:08 UTC

Update Date

2016-11-09 01:16:10 UTC

Accession Number

CHEM020311

Identification

Common Name

Pyrimidine-2-thiol

Class

Small Molecule

Description

Pyrimidine substituted at C-2 by a sulfanyl group.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Mercaptopyrimidine	ChEBI
2-Pyrimidinethiol	ChEBI
2-Thiopyrimidine	ChEBI
MPY	ChEBI
2-mercapto Pyrimidine	MeSH
Pyrimidine-2-thiol	MeSH
Pyrimidine-2-thiol, lithium salt	MeSH

Chemical Formula

C₄H₄N₂S

Average Molecular Mass

112.150 g/mol

Monoisotopic Mass

112.010 g/mol

CAS Registry Number

1450-85-7

IUPAC Name

pyrimidine-2-thiol

Traditional Name

2-mercaptopyrimidine

SMILES

SC1=NC=CC=N1

InChI Identifier

InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)

InChI Key

HBCQSNAFLVXVAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidinethiones. Pyrimidinethiones are compounds containing a pyrimidine ring that bears a thioketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidinethiones

Alternative Parents

Substituents

2-thiopyrimidine
Thiopyrimidine
Pyrimidinethione
Hydropyrimidine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidines (CHEBI:53576 )
aryl thiol (CHEBI:53576 )

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	4.42 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.82	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.68 m³·mol⁻¹	ChemAxon
Polarizability	10.75 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-d5dd003957e286c9301c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-8900000000-97be1ef7998346abdcfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9000000000-12b4df9cba6fe75f1783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-a1dcd68397f954833990	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-d31eb4da5cfe9ed4e01e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f07efa145ac85b97738d	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

53576

PubChem Compound ID

73274

Kegg Compound ID

Not Available

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=18220373

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18311566

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18967379

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2215478

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24763648

6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3654008

Pyrimidine-2-thiol (CHEM020311)

Structure for CHEM020311: Pyrimidine-2-thiol