tert-butyl N-(2-carbamothioylethyl)carbamate

• ChemBase ID: 91889
• Molecular Formular: C8H16N2O2S
• Molecular Mass: 204.28984
• Monoisotopic Mass: 204.09324876
• SMILES: N(CCC(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=S)N
• InChI: InChI=1S/C8H16N2O2S/c1-8(2,3)12-7(11)10-5-4-6(9)13/h4-5H2,1-3H3,(H2,9,13)(H,10,11)
• InChIKey: OBDMXQCRRWGEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-carbamothioylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-carbamothioylethyl)carbamate
• Synonyms: tert-Butyl (3-amino-3-thioxoprop-1-yl)carbamate; 3-[(tert-Butoxycarbonyl)amino]propanethioamide; 3-Aminothiopropanamide, N3-BOC protected; tert-butyl 3-amino-3-thioxopropylcarbamate; tert-butyl N-(3-amino-3-thioxopropyl)carbamate

Database IDs

• CAS Number: 77152-97-7
• MDL Number: MFCD02180883
• PubChem SID: 162078587
• PubChem CID: 2735653

CALCULATED PROPERTIES

• Acid pKa: 12.822528
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.66456157
• LogD (pH = 7.4): 0.664563
• Log P: 0.6645615
• Molar Refractivity: 55.3889 cm^3
• Polarizability: 21.939184 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%