6-cyclohexyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 73944
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: [nH]1c(c(C#N)c(=O)[nH]c1=S)C1CCCCC1
• Canonical SMILES: N#Cc1c(=O)[nH]c(=S)[nH]c1C1CCCCC1
• InChI: InChI=1S/C11H13N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h7H,1-5H2,(H2,13,14,15,16)
• InChIKey: LIXJAXQQMCEYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclohexyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-cyclohexyl-6-oxo-2-sulfanylidene-1,3-dihydropyrimidine-5-carbonitrile
• Synonyms: 5-Cyano-6-cyclohexyl-2-thiouracil 97%

Database IDs

• CAS Number: 290313-19-8
• MDL Number: MFCD01312949
• PubChem SID: 162038863
• PubChem CID: 2735844

CALCULATED PROPERTIES

• Acid pKa: 7.7289853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8034585
• LogD (pH = 7.4): 1.6413282
• Log P: 1.8059852
• Molar Refractivity: 65.8293 cm^3
• Polarizability: 24.922142 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant