[4-(carbamimidoylsulfanyl)butyl]dimethylamine dihydrochloride

• ChemBase ID: 105322
• Molecular Formular: C7H19Cl2N3S
• Molecular Mass: 248.21686
• Monoisotopic Mass: 247.06767398
• SMILES: Cl.Cl.CN(C)CCCCSC(=N)N
• Canonical SMILES: CN(CCCCSC(=N)N)C.Cl.Cl
• InChI: InChI=1S/C7H17N3S.2ClH/c1-10(2)5-3-4-6-11-7(8)9;;/h3-6H2,1-2H3,(H3,8,9);2*1H
• InChIKey: NPLHSMBWWIIWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(carbamimidoylsulfanyl)butyl]dimethylamine dihydrochloride
• IUPAC Traditional name: [4-(carbamimidoylsulfanyl)butyl]dimethylamine dihydrochloride
• Synonyms: 4-[N,N-Dimethylamino]butylisothiourea dihydrochloride; SK & F 91488 DIHYDROCHLORIDE

Database IDs

• CAS Number: 68643-23-2
• PubChem SID: 162093648
• PubChem CID: 11957708

CALCULATED PROPERTIES

• 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

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02159775

A Dimaprit homologue. Strong inhibitor of histamine N-methyltransferase.