(2H4)thiourea

• ChemBase ID: 148606
• Molecular Formular: CH4N2S
• Molecular Mass: 76.12086
• Monoisotopic Mass: 76.00951914
• SMILES: NC(=S)N
• Canonical SMILES: NC(=S)N
• InChI: InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
• InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)thiourea
• IUPAC Traditional name: (^2H₄)thiourea
• Synonyms: Thiourea-d4; 硫脲-d4

Database IDs

• CAS Number: 17370-85-3
• MDL Number: MFCD00075155
• PubChem SID: 24860600; 162242781
• PubChem CID: 16212162

CALCULATED PROPERTIES

• Acid pKa: 14.790742
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.4739643
• LogD (pH = 7.4): -0.4739643
• Log P: -0.47396427
• Molar Refractivity: 21.1335 cm^3
• Polarizability: 8.271753 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-22-40-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351-H361d-H411
• GHS Precautionary statements: P273-P281
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 80.11 by atom % calculation
• Linear Formula: D2NCSND2

DETAILS

Sigma Aldrich - 338990

Packaging
1, 5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.