2-[3-(dimethylamino)propylidene]-9-thiatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonitrile

• ChemBase ID: 126774
• Molecular Formular: C20H20N2S
• Molecular Mass: 320.4512
• Monoisotopic Mass: 320.13471965
• SMILES: CN(C)CC/C=C\1/c2c(ccc(C#N)c2)SCc2c1cccc2
• Canonical SMILES: N#Cc1ccc2c(c1)/C(=C/CCN(C)C)/c1ccccc1CS2
• InChI: InChI=1S/C20H20N2S/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-23-20-10-9-15(13-21)12-19(18)20/h3-4,6-10,12H,5,11,14H2,1-2H3
• InChIKey: FSIRGTNPQFDCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propylidene]-9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonitrile
• IUPAC Traditional name: 2-[3-(dimethylamino)propylidene]-9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonitrile
• Synonyms: Cyanodothiepin

Database IDs

• CAS Number: 90667-37-1
• PubChem SID: 162221102
• PubChem CID: 13276753
• Wikipedia Title: Cyanodothiepin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94644725
• LogD (pH = 7.4): 2.045884
• Log P: 4.3781805
• Molar Refractivity: 110.3113 cm^3
• Polarizability: 38.37609 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true