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Hydrazinecarbothioamide,N-(1,1-dimethylethyl)-

  • Name Hydrazinecarbothioamide,N-(1,1-dimethylethyl)-
  • EINECSN/A
  • CAS No. 13431-39-5
  • Density1.071 g/cm3
  • PSA82.17000
  • LogP1.60480
  • SolubilityInsoluble in water.
  • Melting Point139-140°C
  • FormulaC5H13N3S
  • Boiling Point211 °C at 760 mmHg
  • Molecular Weight147.244
  • Flash Point81.4 °C
  • Transport InformationUN 2811
  • AppearanceN/A
  • Safety
  • Risk CodesR22
  • Molecular Structure
    Molecular Structure of 13431-39-5 (4-TERT-BUTYL-3-THIOSEMICARBAZIDE)
  • Hazard SymbolsR22:Harmful if swallowed.;
  • SynonymsR22:Harmful if swallowed.;
  • Article Data13

Hydrazinecarbothioamide,N-(1,1-dimethylethyl)- Specification

The Hydrazinecarbothioamide,N-(1,1-dimethylethyl)-, with CAS registry number 13431-39-5, has the systematic name of N-tert-butylhydrazinecarbothioamide. Besides this, it is also called 4-Tert-Butyl-3-thiosemicarbazide. And the chemical formula of this chemical is C5H13N3S.

Physical properties of Hydrazinecarbothioamide,N-(1,1-dimethylethyl)-: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1.2; (6)ACD/BCF (pH 7.4): 1.2; (7)ACD/KOC (pH 5.5): 39.74; (8)ACD/KOC (pH 7.4): 39.69; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.81 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 43.19 cm3; (15)Molar Volume: 137.4 cm3; (16)Polarizability: 17.12×10-24cm3; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.071 g/cm3; (19)Flash Point: 81.4 °C; (20)Enthalpy of Vaporization: 44.73 kJ/mol; (21)Boiling Point: 211 °C at 760 mmHg; (22)Vapour Pressure: 0.187 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(NN)NC(C)(C)C
(2)InChI: InChI=1/C5H13N3S/c1-5(2,3)7-4(9)8-6/h6H2,1-3H3,(H2,7,8,9)
(3)InChIKey: ZUWRCNZOBNETMU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C5H13N3S/c1-5(2,3)7-4(9)8-6/h6H2,1-3H3,(H2,7,8,9)
(5)Std. InChIKey: ZUWRCNZOBNETMU-UHFFFAOYSA-N

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