[1,3-bis(carbamoylsulfanyl)propan-2-yl]dimethylazanium chloride

• ChemBase ID: 126440
• Molecular Formular: C7H16ClN3O2S2
• Molecular Mass: 273.80384
• Monoisotopic Mass: 273.03724645
• SMILES: [Cl-].O=C(SCC(CSC(=O)N)[NH+](C)C)N
• Canonical SMILES: NC(=O)SCC([NH+](C)C)CSC(=O)N.[Cl-]
• InChI: InChI=1S/C7H15N3O2S2.ClH/c1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H
• InChIKey: MSHXTAQSSIEBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(carbamoylsulfanyl)propan-2-yl]dimethylazanium chloride
• IUPAC Traditional name: [1,3-bis(carbamoylsulfanyl)propan-2-yl]dimethylazanium chloride
• Synonyms: Sanvex; Thiobel; Cartap

Database IDs

• CAS Number: 15263-53-3
• PubChem SID: 162220774
• PubChem CID: 27159; 27158
• Chemspider ID: 25278
• KEGG ID: C11080
• Wikipedia Title: Cartap

CALCULATED PROPERTIES

• Acid pKa: 16.461765
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.8627684
• LogD (pH = 7.4): -1.1267489
• Log P: 0.07478043
• Molar Refractivity: 71.914 cm^3
• Polarizability: 23.77488 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true