chempirical

2-Mercapto-4(3H)-quinazolinone

C8H6N2OSCAS 13906-09-7178.21 g/mol

Open in Covalent MOL file
OHNSHN
PhenolThiol

Properties

Molecular formula
C8H6N2OS
Molar mass
178.21 g/mol
Exact mass
178.0201 Da
Melting point
315–316 °C
logP
1.62Crippen estimate
Polar surface area
46.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
13906-09-7
SMILES
Oc1nc(S)nc2ccccc12
InChIKey
PUPFOFVEHDNUJU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

Weigh it out

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

Names and synonyms

19 names · show all
  • 4(1H)-Quinazolinone, 2,3-dihydro-2-thioxo-
  • 2,4(1H,3H)-Quinazolinedione, 2-thio-
  • 2,3-Dihydro-2-thioxo-4(1H)-quinazolinone
  • 2-Thio-4-oxo-1,2,3,4-tetrahydroquinazoline
  • 2-Thio-2,4(1H,3H)-quinazolinedione
  • 2-Mercapto-4-quinazolinol
  • 2-Mercaptoquinazolin-4-one
  • 2,3-Dihydro-2-thioxoquinazolin-4(1H)-one
  • 2-Thioxo-4-quinazolinone
  • 2-Mercapto-3H-quinazolin-4-one
  • 2-Thioxo-2,3-dihydroquinazolin-4(1H)-one
  • 2-Mercapto-3,4-dihydro-4-quinazolone
  • 2-Mercaptoquinazolin-4(1H)-one
  • 2-Sulfanylquinazolin-4-ol
  • 2-Sulfanyl-1,4-dihydroquinazolin-4-one
  • 2-Sulfanylidene-1H-quinazolin-4-one
  • 2-Thioxo-2,3-dihydro-1H-quinazolin-4-one
  • 2-Sulfanyl-3,4-dihydroquinazolin-4-one
  • 2-Sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

Work with 2-Mercapto-4(3H)-quinazolinone

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

6(5H)-Phenanthridinone1015-89-059 % similar Quinazolinone491-36-147 % similar 1,2,3-Benzotriazin-4(3H)-one90-16-447 % similar 2,3-Dihydro-1,4-phthalazinedione1445-69-841 % similar 2,4-Dihydroxyquinoline86-95-340 % similar 9-Chloroacridine1207-69-838 % similar 9-Methylacridine611-64-338 % similar 4,5-Diamino-6-hydroxy-2-mercaptopyrimidine1004-76-837 % similar

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

Same formula

5-Phenyl-1,3,4-oxadiazole-2-thiol3004-42-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook