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

• ChemBase ID: 195230
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CCCC
• Canonical SMILES: CCCCN1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3
• InChIKey: DIMYFVJBNJDTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-butyl-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-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: 164251140
• PubChem CID: 2966902

CALCULATED PROPERTIES

• Acid pKa: 14.980456
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2059813
• LogD (pH = 7.4): 3.2059813
• Log P: 3.2059813
• Molar Refractivity: 91.3355 cm^3
• Polarizability: 36.455956 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds