[4-(carbamimidoylsulfanyl)butyl]dimethylamine

• ChemBase ID: 4759
• Molecular Formular: C7H17N3S
• Molecular Mass: 175.29498
• Monoisotopic Mass: 175.11431856
• SMILES: C(=N)(SCCCCN(C)C)N
• Canonical SMILES: CN(CCCCSC(=N)N)C
• InChI: InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
• InChIKey: UFYJLJINUGVUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(carbamimidoylsulfanyl)butyl]dimethylamine
• IUPAC Traditional name: [4-(carbamimidoylsulfanyl)butyl]dimethylamine
• Synonyms: 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE

Database IDs

• PubChem SID: 160968191; 99443577
• PubChem CID: 5227

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.944707
• LogD (pH = 7.4): -3.8008857
• Log P: 0.9056495
• Molar Refractivity: 62.5576 cm^3
• Polarizability: 20.097689 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.31
• LOG S: -2.07
• Solubility (Water): 1.50e+00 g/l

DETAILS

DrugBank - DB07106

Drug information: experimental