(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione

• ChemBase ID: 6206
• Molecular Formular: C16H20ClN3S
• Molecular Mass: 321.8681
• Monoisotopic Mass: 321.10664634
• SMILES: [nH]1c2c3n(c1=S)C[C@@H](N(Cc3cc(Cl)c2)CC=C(C)C)C
• Canonical SMILES: CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(=S)[nH]3)C
• InChI: InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
• InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione
• IUPAC Traditional name: (11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione
• Synonyms: 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE

Database IDs

• PubChem SID: 99445069; 160969631
• PubChem CID: 3000237

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.106358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1285572
• LogD (pH = 7.4): 4.096259
• Log P: 4.0630703
• Molar Refractivity: 96.0171 cm^3
• Polarizability: 36.133736 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.22
• LOG S: -4.01
• Solubility (Water): 3.13e-02 g/l

DETAILS

DrugBank - DB08598

Drug information: experimental