(2S,4R)-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide

• ChemBase ID: 194366
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=S)Nc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1NC(=S)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C18H21N3OS/c1-10-15-13(9-11-16(15)18(11,2)3)21(20-10)17(23)19-12-7-5-6-8-14(12)22-4/h5-8,11,16H,9H2,1-4H3,(H,19,23)/t11-,16-/m1/s1
• InChIKey: NCOHGQZJMVDGLM-BDJLRTHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbothioamide
• IUPAC Traditional name: (2S,4R)-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbothioamide

Database IDs

• PubChem SID: 164250276
• PubChem CID: 906788

CALCULATED PROPERTIES

• Acid pKa: 10.188363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3930843
• LogD (pH = 7.4): 3.392424
• Log P: 3.3930955
• Molar Refractivity: 97.8235 cm^3
• Polarizability: 36.855145 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (6:1)
• Classification: Derivatives & analogs of Natural Compounds