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: 194978
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: N1(C(=S)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CCC
• Canonical SMILES: CCCN1C(=S)N2C(C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3OS/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3
• InChIKey: BPBBQQYWADQIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164250888
• PubChem CID: 3705073

CALCULATED PROPERTIES

• Acid pKa: 14.980466
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7614126
• LogD (pH = 7.4): 2.7614126
• Log P: 2.7614126
• Molar Refractivity: 86.7345 cm^3
• Polarizability: 34.610096 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