methyl 6-[(aminocarbamothioyl)amino]hexanoate

• ChemBase ID: 249412
• Molecular Formular: C8H17N3O2S
• Molecular Mass: 219.30448
• Monoisotopic Mass: 219.1041478
• SMILES: C(=S)(NN)NCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCNC(=S)NN
• InChI: InChI=1S/C8H17N3O2S/c1-13-7(12)5-3-2-4-6-10-8(14)11-9/h2-6,9H2,1H3,(H2,10,11,14)
• InChIKey: VDNWPGOVKPEOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(aminocarbamothioyl)amino]hexanoate
• IUPAC Traditional name: methyl 6-[(aminocarbamothioyl)amino]hexanoate
• Synonyms: methyl 6-[(hydrazinocarbonothioyl)amino]hexanoate

Database IDs

• MDL Number: MFCD06655788
• PubChem SID: 164305322
• PubChem CID: 4962362

CALCULATED PROPERTIES

• Acid pKa: 14.007553
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.48231545
• LogD (pH = 7.4): 0.49180233
• Log P: 0.49192473
• Molar Refractivity: 60.0244 cm^3
• Polarizability: 23.377007 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%