6-amino-1-(pyridin-3-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 125032
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: n1(c(=S)[nH]c(=O)cc1N)Cc1cnccc1
• Canonical SMILES: O=c1cc(N)n(c(=S)[nH]1)Cc1cccnc1
• InChI: InChI=1S/C10H10N4OS/c11-8-4-9(15)13-10(16)14(8)6-7-2-1-3-12-5-7/h1-5H,6,11H2,(H,13,15,16)
• InChIKey: NGUISZDWIXTUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(pyridin-3-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-1-(pyridin-3-ylmethyl)-2-sulfanylidene-3H-pyrimidin-4-one
• Synonyms: 6-amino-1-(pyridin-3-ylmethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Database IDs

• PubChem SID: 162219385
• PubChem CID: 4903319

CALCULATED PROPERTIES

• Acid pKa: 7.968235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18547802
• LogD (pH = 7.4): 0.16015786
• Log P: 0.263856
• Molar Refractivity: 74.2486 cm^3
• Polarizability: 24.587318 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true