carbamoyl isocyanate

• ChemBase ID: 229067
• Molecular Formular: C6H10N2O4S
• Molecular Mass: 206.2196
• Monoisotopic Mass: 206.03612781
• SMILES: S(=O)(=O)(N(C(=O)N=C=O)C(C)C)C
• Canonical SMILES: O=C=NC(=O)N(S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C6H10N2O4S/c1-5(2)8(13(3,11)12)6(10)7-4-9/h5H,1-3H3
• InChIKey: JSZAPKZKBVYUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamoyl isocyanate
• IUPAC Traditional name: carbamoyl isocyanate
• Synonyms: isopropyl(methylsulfonyl)carbamic isocyanate

Database IDs

• MDL Number: MFCD06660581
• PubChem SID: 164284977
• PubChem CID: 3767554

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.58263
• LogD (pH = 7.4): -0.58263
• Log P: -0.58263
• Molar Refractivity: 43.7151 cm^3
• Polarizability: 17.898233 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.597

Product Information

• Purity: 95%