chempirical

2-Mercaptopyrimidine

C4H4N2SCAS 1450-85-7112.15 g/mol

Open in Covalent MOL file
HSNN
Thiol

Properties

Molecular formula
C4H4N2S
Molar mass
112.15 g/mol
Exact mass
112.0095 Da
Melting point
230 °C (decomposes)
logP
0.77Crippen estimate
Polar surface area
25.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
1450-85-7
SMILES
Sc1ncccn1
InChIKey
HBCQSNAFLVXVAY-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 2(1H)-Pyrimidinethione
  • 2-Pyrimidinethiol
  • 2-Thiopyrimidine
  • 2-Pyrimidinethione
  • 1H-Pyrimidine-2-thione
  • 2-Sulfanylpyrimidine
  • NSC 193522
  • NSC 321197
  • NSC 321198
  • NSC 48073
  • 1,2-Dihydropyrimidine-2-thione

Reactions

Work with 2-Mercaptopyrimidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2'-Bipyrimidine34671-83-547 % similar 2,4-Dithiouracil2001-93-645 % similar 2-Mercaptopyridine2637-34-541 % similar 2-Pyrimidinone hydrochloride38353-09-241 % similar 2-Mercaptopyridine73018-10-741 % similar 2-Mercapto-4-methylpyrimidine hydrochloride6959-66-641 % similar 2-Thiouracil141-90-240 % similar 2-Bromopyrimidine4595-60-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook