[3-(carbamimidoylsulfanyl)propyl]dimethylamine

• ChemBase ID: 127060
• Molecular Formular: C6H15N3S
• Molecular Mass: 161.2684
• Monoisotopic Mass: 161.0986685
• SMILES: CN(C)CCCSC(=N)N
• Canonical SMILES: CN(CCCSC(=N)N)C
• InChI: InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)
• InChIKey: OLHQOJYVQUNWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(carbamimidoylsulfanyl)propyl]dimethylamine
• IUPAC Traditional name: dimaprit
• Synonyms: Dimaprit

Database IDs

• CAS Number: 65119-89-3
• PubChem SID: 162221383
• PubChem CID: 3077
• CHEMBL: 12344
• IUPHAR ligand ID: 1248
• Unique Ingredient Identifier: ZZQ699148P
• Wikipedia Title: Dimaprit

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.1641016
• LogD (pH = 7.4): -3.453446
• Log P: 0.3882868
• Molar Refractivity: 57.913 cm^3
• Polarizability: 18.255253 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true