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

• ChemBase ID: 191188
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=S)NC)(C)C
• Canonical SMILES: CNC(=S)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C12H17N3S/c1-6-9-8(15(14-6)11(16)13-4)5-7-10(9)12(7,2)3/h7,10H,5H2,1-4H3,(H,13,16)/t7-,10-/m1/s1
• InChIKey: RSYMBSXVFBPIDF-GMSGAONNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247098
• PubChem CID: 11874201

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.5331955
• LogD (pH = 7.4): 1.5331982
• Log P: 1.5331982
• Molar Refractivity: 69.8019 cm^3
• Polarizability: 26.583937 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.77933
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds