tert-butyl N-(carbamothioylmethyl)-N-methylcarbamate

• ChemBase ID: 267828
• Molecular Formular: C8H16N2O2S
• Molecular Mass: 204.28984
• Monoisotopic Mass: 204.09324876
• SMILES: C(=O)(N(CC(=S)N)C)OC(C)(C)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CC(=S)N
• InChI: InChI=1S/C8H16N2O2S/c1-8(2,3)12-7(11)10(4)5-6(9)13/h5H2,1-4H3,(H2,9,13)
• InChIKey: KYZYVGBBYFHROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(carbamothioylmethyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(carbamothioylmethyl)-N-methylcarbamate
• Synonyms: tert-butyl N-(carbamothioylmethyl)-N-methylcarbamate

Database IDs

• MDL Number: MFCD16829987
• PubChem SID: 164323738
• PubChem CID: 54592561

CALCULATED PROPERTIES

• Acid pKa: 11.868422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6510394
• LogD (pH = 7.4): 0.6510525
• Log P: 0.65122485
• Molar Refractivity: 55.5862 cm^3
• Polarizability: 21.941105 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%