(1S,9S)-N-(3,5-dichlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 200042
• Molecular Formular: C18H17Cl2N3OS
• Molecular Mass: 394.31808
• Monoisotopic Mass: 393.04693854
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(cc(c4)Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H17Cl2N3OS/c19-13-5-14(20)7-15(6-13)21-18(25)22-8-11-4-12(10-22)16-2-1-3-17(24)23(16)9-11/h1-3,5-7,11-12H,4,8-10H2,(H,21,25)
• InChIKey: MTYQQSZRTNJUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-(3,5-dichlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-(3,5-dichlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164255952
• PubChem CID: 1804808

CALCULATED PROPERTIES

• Acid pKa: 9.09689
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.335642
• LogD (pH = 7.4): 3.3275402
• Log P: 3.3357465
• Molar Refractivity: 109.2265 cm^3
• Polarizability: 40.42087 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds