[2-({[4-(butylsulfanyl)phenyl](phenyl)methyl}sulfanyl)ethyl]dimethylamine

• ChemBase ID: 126390
• Molecular Formular: C21H29NS2
• Molecular Mass: 359.59166
• Monoisotopic Mass: 359.17414193
• SMILES: S(c1ccc(cc1)C(SCCN(C)C)c1ccccc1)CCCC
• Canonical SMILES: CCCCSc1ccc(cc1)C(c1ccccc1)SCCN(C)C
• InChI: InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
• InChIKey: IZLPZXSZLLELBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({[4-(butylsulfanyl)phenyl](phenyl)methyl}sulfanyl)ethyl]dimethylamine
• IUPAC Traditional name: captodiame
• Synonyms: Captodiame

Database IDs

• CAS Number: 486-17-9
• PubChem SID: 162220724
• PubChem CID: 10240
• ATC CODE: N05BB02
• Chemspider ID: 9823
• KEGG ID: D07316
• Unique Ingredient Identifier: H93K9455DD
• Wikipedia Title: Captodiame

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9606612
• LogD (pH = 7.4): 4.579664
• Log P: 6.1320343
• Molar Refractivity: 112.7895 cm^3
• Polarizability: 44.224712 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal
• Legal Status: Rx-only