1-amino-1-methylthiourea

• ChemBase ID: 145495
• Molecular Formular: C2H7N3S
• Molecular Mass: 105.16208
• Monoisotopic Mass: 105.03606824
• SMILES: CN(C(=S)N)N
• Canonical SMILES: NC(=S)N(N)C
• InChI: InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6)
• InChIKey: IIGQLQZSWDUOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1-methylthiourea
• IUPAC Traditional name: 1-amino-1-methylthiourea
• Synonyms: 2-Methyl-3-thiosemicarbazide; 1-amino-1-methylthiourea; 2-甲基氨基硫脲

Database IDs

• CAS Number: 6938-68-7
• EC Number: 230-071-5
• MDL Number: MFCD00010147
• PubChem SID: 24856046; 162239700
• PubChem CID: 3034190

CALCULATED PROPERTIES

• Acid pKa: 14.259582
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5726002
• LogD (pH = 7.4): -0.5470989
• Log P: -0.5467639
• Molar Refractivity: 30.5143 cm^3
• Polarizability: 11.550874 Å^3
• Polar Surface Area: 55.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175 °C(lit.)
• Hydrophobicity(logP): -0.624

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NCSN(CH3)NH2

DETAILS

Sigma Aldrich - 264989

Packaging
1 g in glass bottle