tert-butyl N-(carbamothioylmethyl)-N-ethylcarbamate

• ChemBase ID: 267830
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: C(=O)(N(CC(=S)N)CC)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)CC(=S)N
• InChI: InChI=1S/C9H18N2O2S/c1-5-11(6-7(10)14)8(12)13-9(2,3)4/h5-6H2,1-4H3,(H2,10,14)
• InChIKey: KCAQBVSLRUYKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16829988
• PubChem SID: 164323740
• PubChem CID: 54592562

CALCULATED PROPERTIES

• Acid pKa: 11.864101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0078455
• LogD (pH = 7.4): 1.0078588
• Log P: 1.0080328
• Molar Refractivity: 60.3348 cm^3
• Polarizability: 23.779585 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%