methylthiourea

• ChemBase ID: 52511
• Molecular Formular: C2H6N2S
• Molecular Mass: 90.14744
• Monoisotopic Mass: 90.0251692
• SMILES: N(C(=S)N)C
• Canonical SMILES: CNC(=S)N
• InChI: InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
• InChIKey: KQJQICVXLJTWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylthiourea
• IUPAC Traditional name: N-methylthiourea
• Synonyms: N-Methylthiourea; 1-Methyl-2-thiourea; 1-Methylthiourea; METHYLTHIOUREA; N-甲基硫脲

Database IDs

• CAS Number: 598-52-7
• EC Number: 209-936-6
• MDL Number: MFCD00004938
• Beilstein Number: 506162
• PubChem SID: 24897263; 162057274; 24885913
• PubChem CID: 2723704

CALCULATED PROPERTIES

• Acid pKa: 14.860183
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.25028822
• LogD (pH = 7.4): -0.25028822
• Log P: -0.25028822
• Molar Refractivity: 26.0302 cm^3
• Polarizability: 10.1216135 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121 °C; 118-121 °C(lit.); 119-121°C; 119-124°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YT9000000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25; 25-63; R:25
• Safety Statements: 36/37/39-45; 36/37-45; S:28-29-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H300-H361
• GHS Precautionary statements: P264-P301 + P310; P280H-P301+P310-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (CHN); 95+%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: NH2CSNHCH3

DETAILS

MP Biomedicals - 05216794

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M84607

Packaging
25, 100 g in glass bottle