11-methyl-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-amine

• ChemBase ID: 113656
• Molecular Formular: C9H7N3S2
• Molecular Mass: 221.30198
• Monoisotopic Mass: 221.00813924
• SMILES: c12c3sc(nc3ccc2nc(s1)N)C
• Canonical SMILES: Cc1nc2c(s1)c1sc(nc1cc2)N
• InChI: InChI=1S/C9H7N3S2/c1-4-11-5-2-3-6-8(7(5)13-4)14-9(10)12-6/h2-3H,1H3,(H2,10,12)
• InChIKey: LINJMDWVMVEFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-3,12-dithia-5,10-diazatricyclo[7.3.0.0^2,^6]dodeca-1,4,6,8,10-pentaen-4-amine
• IUPAC Traditional name: 11-methyl-3,12-dithia-5,10-diazatricyclo[7.3.0.0^2,^6]dodeca-1,4,6,8,10-pentaen-4-amine
• Synonyms: 7-Methyl-benzo[1,2-d;4,3-d']bisthiazol-2-ylamine

Database IDs

• MDL Number: MFCD00993301
• PubChem SID: 162098765
• PubChem CID: 766609

CALCULATED PROPERTIES

• Acid pKa: 16.251858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.215327
• LogD (pH = 7.4): 2.2318714
• Log P: 2.2320864
• Molar Refractivity: 56.8138 cm^3
• Polarizability: 23.813972 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.732

Product Information

• Purity: 95+%