13-butyl-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 195017
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: C1(=S)N2C(C(=O)N1CCCC)Cc1c([nH]c3c1cccc3)C2C
• Canonical SMILES: CCCCN1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3OS/c1-3-4-9-20-17(22)15-10-13-12-7-5-6-8-14(12)19-16(13)11(2)21(15)18(20)23/h5-8,11,15,19H,3-4,9-10H2,1-2H3
• InChIKey: PIHVTNWTSQZBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-butyl-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: 13-butyl-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164250927
• PubChem CID: 3839212

CALCULATED PROPERTIES

• Acid pKa: 14.939975
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6225562
• LogD (pH = 7.4): 3.6225562
• Log P: 3.6225562
• Molar Refractivity: 95.7543 cm^3
• Polarizability: 38.30169 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds