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

• ChemBase ID: 195065
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: C1(=S)N2C(C(=O)N1CCC)Cc1c([nH]c3c1cccc3)C2C
• Canonical SMILES: CCCN1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3OS/c1-3-8-19-16(21)14-9-12-11-6-4-5-7-13(11)18-15(12)10(2)20(14)17(19)22/h4-7,10,14,18H,3,8-9H2,1-2H3
• InChIKey: JJOYTUWEDAYUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-13-propyl-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: 10-methyl-13-propyl-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: 164250975
• PubChem CID: 3595294

CALCULATED PROPERTIES

• Acid pKa: 14.939984
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1779876
• LogD (pH = 7.4): 3.1779876
• Log P: 3.1779876
• Molar Refractivity: 91.1533 cm^3
• Polarizability: 36.455723 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds