6-amino-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 231715
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: C1(=C(NC(=S)NC1c1ccccc1)N)C(=O)N
• Canonical SMILES: S=C1NC(=C(C(N1)c1ccccc1)C(=O)N)N
• InChI: InChI=1S/C11H12N4OS/c12-9-7(10(13)16)8(14-11(17)15-9)6-4-2-1-3-5-6/h1-5,8H,12H2,(H2,13,16)(H2,14,15,17)
• InChIKey: RRSNXHHXTFXPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-amino-6-phenyl-2-sulfanylidene-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 6-Amino-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid amide

Database IDs

• CAS Number: 98011-28-0
• MDL Number: MFCD03987978
• PubChem SID: 164287625
• PubChem CID: 3807994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 0.12772338
• LogD (pH = 7.4): 0.15519917
• Log P: 0.15575527
• Molar Refractivity: 78.8462 cm^3
• Polarizability: 26.615486 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.721931

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.52

Product Information

• Purity: 95%