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4-Methylthiosemicarbazide

  • Name 4-Methylthiosemicarbazide
  • EINECS229-563-2
  • CAS No. 6610-29-3
  • Density1.197 g/cm3
  • PSA82.17000
  • LogP0.43610
  • SolubilitySoluble in alcohol. Slightly soluble in water.
  • Melting Point135-138 °C(lit.)
  • FormulaC2H7N3S
  • Boiling Point168.4 °C at 760 mmHg
  • Molecular Weight105.164
  • Flash Point55.6 °C
  • Transport InformationUN 2811
  • Appearancewhite to almost white crystalline powder
  • Safety45-28A-1
  • Risk Codes28
  • Molecular Structure
    Molecular Structure of 6610-29-3 (4-Methylthiosemicarbazide)
  • Hazard SymbolsVeryT+
  • SynonymsVeryT+
  • Article Data39

4-Methylthiosemicarbazide Specification

The Hydrazinecarbothioamide,N-methyl-, with the CAS registry number 6610-29-3 and EINECS registry number 229-563-2, has the systematic name of 2-methylhydrazinecarbothioamide. It is a kind of white to almost white crystalline powder, and belongs to the following product categories: Organic Building Blocks; Sulfur Compounds; Thiocarbonyl Compounds. And the molecular formula of the chemical is C2H7N3S.

The characteristics of Hydrazinecarbothioamide,N-methyl- are as followings: (1)ACD/LogP: -0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.82; (4)ACD/LogD (pH 7.4): -0.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.52; (8)ACD/KOC (pH 7.4): 8.53; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.81 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 29.32 cm3; (15)Molar Volume: 87.8 cm3; (16)Polarizability: 11.62×10-24cm3; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 55.6 °C; (20)Enthalpy of Vaporization: 40.48 kJ/mol; (21)Boiling Point: 168.4 °C at 760 mmHg; (22)Vapour Pressure: 1.63 mmHg at 25°C.

Uses of Hydrazinecarbothioamide,N-methyl-: It can react with 1-thiophen-2-yl-propynone to produce 1,1-bis(2-thenoylvinyl)-4-methylthiosemicarbazide. This reaction will need reagent ethanol. The reaction time is 2 hours with temperature of 20°C, and the yield is about 66%. 

You should be cautious while dealing with this chemical. It is very toxic if swallowed. Therefore, you had better take the following instructions: Keep locked up; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(N)NNC
(2)InChI: InChI=1/C2H7N3S/c1-4-5-2(3)6/h4H,1H3,(H3,3,5,6)
(3)InChIKey: JQPZTRBYIRCNAP-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 14mg/kg (14mg/kg) BEHAVIORAL: TREMOR

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
National Technical Information Service. Vol. OTS0571100,

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