3-benzyl-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbothioamide

• ChemBase ID: 82837
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1(c(=O)n(C(C)C)cc(c1=O)C(=S)N)Cc1ccccc1
• Canonical SMILES: CC(n1cc(C(=S)N)c(=O)n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C15H17N3O2S/c1-10(2)17-9-12(13(16)21)14(19)18(15(17)20)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,21)
• InChIKey: ZEFAEYFGHMWLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbothioamide
• IUPAC Traditional name: 3-benzyl-1-isopropyl-2,4-dioxopyrimidine-5-carbothioamide
• Synonyms: 3-benzyl-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide

Database IDs

• CAS Number: 175203-49-3
• MDL Number: MFCD00203982
• PubChem SID: 162069956
• PubChem CID: 2779169

CALCULATED PROPERTIES

• Acid pKa: 11.036778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7600873
• LogD (pH = 7.4): 1.7601756
• Log P: 1.7600873
• Molar Refractivity: 85.4301 cm^3
• Polarizability: 32.91909 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true