3-(1-cyanocyclopentyl)-3-methyl-1-phenylthiourea

• ChemBase ID: 254331
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: C(=S)(N(C1(C#N)CCCC1)C)Nc1ccccc1
• Canonical SMILES: CN(C1(CCCC1)C#N)C(=S)Nc1ccccc1
• InChI: InChI=1S/C14H17N3S/c1-17(14(11-15)9-5-6-10-14)13(18)16-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,18)
• InChIKey: OFCNOISQVGGCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyanocyclopentyl)-3-methyl-1-phenylthiourea
• IUPAC Traditional name: 3-(1-cyanocyclopentyl)-3-methyl-1-phenylthiourea
• Synonyms: N-(1-cyanocyclopentyl)-N-methyl-N'-phenylthiourea

Database IDs

• MDL Number: MFCD09863271
• PubChem SID: 164310241
• PubChem CID: 28818765

CALCULATED PROPERTIES

• Acid pKa: 9.328806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3333523
• LogD (pH = 7.4): 3.3285818
• Log P: 3.3334136
• Molar Refractivity: 78.8989 cm^3
• Polarizability: 29.893492 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%