tert-butyl N-(carbamothioylmethyl)carbamate

• ChemBase ID: 101810
• Molecular Formular: C7H14N2O2S
• Molecular Mass: 190.26326
• Monoisotopic Mass: 190.0775987
• SMILES: C(=O)(NCC(=S)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=S)N
• InChI: InChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10)
• InChIKey: AGBIUUFZUPNDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(carbamothioylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(carbamothioylmethyl)carbamate
• Synonyms: tert-butyl 2-amino-2-thioxoethylcarbamate

Database IDs

• CAS Number: 89226-13-1
• MDL Number: MFCD09025922
• PubChem SID: 162087634
• PubChem CID: 5324304

CALCULATED PROPERTIES

• Acid pKa: 11.930336
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.4256982
• LogD (pH = 7.4): 0.42570952
• Log P: 0.4275488
• Molar Refractivity: 50.6895 cm^3
• Polarizability: 20.103937 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%