dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine

• ChemBase ID: 130346
• Molecular Formular: C16H19N3S
• Molecular Mass: 285.40716
• Monoisotopic Mass: 285.12996862
• SMILES: CN(C)CCCN1c2ccccc2Sc2c1nccc2
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1nccc2)C
• InChI: InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
• InChIKey: JTTAUPUMOLRVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine
• IUPAC Traditional name: dominal
• Synonyms: Prothipendyl

Database IDs

• CAS Number: 303-69-5
• PubChem SID: 162224625
• PubChem CID: 14670
• ATC CODE: N05AX07
• Unique Ingredient Identifier: 5O6VWA87VA
• Wikipedia Title: Prothipendyl

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.017119939
• LogD (pH = 7.4): 1.5119212
• Log P: 3.3077407
• Molar Refractivity: 87.1081 cm^3
• Polarizability: 33.22805 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true