N-(carbamothioylamino)-3-(9H-carbazol-9-yl)propanamide

• ChemBase ID: 240017
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: n1(c2c(c3c1cccc3)cccc2)CCC(=O)NNC(=S)N
• Canonical SMILES: O=C(CCn1c2ccccc2c2c1cccc2)NNC(=S)N
• InChI: InChI=1S/C16H16N4OS/c17-16(22)19-18-15(21)9-10-20-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20/h1-8H,9-10H2,(H,18,21)(H3,17,19,22)
• InChIKey: SRTZXYYOOJAOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)-3-(9H-carbazol-9-yl)propanamide
• IUPAC Traditional name: N-(carbamothioylamino)-3-(carbazol-9-yl)propanamide
• Synonyms: N-(carbamothioylamino)-3-(9H-carbazol-9-yl)propanamide

Database IDs

• MDL Number: MFCD00618989
• PubChem SID: 164295927
• PubChem CID: 3102984

CALCULATED PROPERTIES

• Acid pKa: 11.592017
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.1894896
• LogD (pH = 7.4): 2.1894655
• Log P: 2.1894898
• Molar Refractivity: 90.5086 cm^3
• Polarizability: 37.39344 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.504

Product Information

• Purity: 95%