methyl 6-(carbamothioylamino)hexanoate

• ChemBase ID: 249469
• Molecular Formular: C8H16N2O2S
• Molecular Mass: 204.28984
• Monoisotopic Mass: 204.09324876
• SMILES: C(=S)(NCCCCCC(=O)OC)N
• Canonical SMILES: COC(=O)CCCCCNC(=S)N
• InChI: InChI=1S/C8H16N2O2S/c1-12-7(11)5-3-2-4-6-10-8(9)13/h2-6H2,1H3,(H3,9,10,13)
• InChIKey: VALKJAZBWIWNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(carbamothioylamino)hexanoate
• IUPAC Traditional name: methyl 6-(carbamothioylamino)hexanoate
• Synonyms: methyl 6-[(aminocarbonothioyl)amino]hexanoate

Database IDs

• CAS Number: 98998-60-8
• MDL Number: MFCD06655829
• PubChem SID: 164305379
• PubChem CID: 4962408

CALCULATED PROPERTIES

• Acid pKa: 14.189403
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.78840035
• LogD (pH = 7.4): 0.7884003
• Log P: 0.7884004
• Molar Refractivity: 55.5403 cm^3
• Polarizability: 21.94307 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%