N,N-dimethyl[(dimethylcarbamothioyl)sulfanyl]carbothioamide

• ChemBase ID: 111361
• Molecular Formular: C6H12N2S3
• Molecular Mass: 208.36788
• Monoisotopic Mass: 208.01626139
• SMILES: CN(C)C(=S)SC(=S)N(C)C
• Canonical SMILES: CN(C(=S)SC(=S)N(C)C)C
• InChI: InChI=1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3
• InChIKey: REQPQFUJGGOFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl[(dimethylcarbamothioyl)sulfanyl]carbothioamide
• IUPAC Traditional name: monex
• Synonyms: TETRAMETHYLTHIURAM MONOSULFIDE; Bis(dimethylthiocarbamyl) sulfide; UNADS; Tetramethylthiuram monosulfide; 一硫化四甲基秋兰姆

Database IDs

• CAS Number: 97-74-5
• EC Number: 202-605-7
• MDL Number: MFCD00014870
• Beilstein Number: 1775650
• PubChem SID: 162096772; 24880353
• PubChem CID: 7347

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1381285
• LogD (pH = 7.4): 2.1381285
• Log P: 2.1381285
• Molar Refractivity: 61.4473 cm^3
• Polarizability: 24.055473 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C; 106-110°C; 107-111 °C(lit.)
• Flash Point: 156 °C; 312.8 °F
• Density: 1.37

Safety Information

• RTECS: WQ1750000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-51/53; R:22-43-51/53
• Safety Statements: 24-26-37-61; S:24-26-37-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H317-H411-H401; H302-H317-H411
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A; P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: ((H3C)2NCS)2S

DETAILS

Sigma Aldrich - 567205

Packaging
100 g in glass bottle