-
Name
4-TERT-BUTYL-3-THIOSEMICARBAZIDE
- EINECS
- CAS No. 13431-39-5
- Article Data13
- CAS DataBase
- Density 1.071 g/cm3
- Solubility Insoluble in water.
- Melting Point 139-140°C
- Formula C5H13N3S
- Boiling Point 211 °C at 760 mmHg
- Molecular Weight 147.244
- Flash Point 81.4 °C
- Transport Information UN 2811
- Appearance
- Safety
- Risk Codes R22
-
Molecular Structure
- Hazard Symbols R22:Harmful if swallowed.;
- Synonyms N-(1,1-Dimethylethyl)hydrazinecarbothioamide;B 1179;4-tert-Butyl-3-thiosemicarbazide;4-tert-Butylthiosemicarbazide;Semicarbazide,4-tert-butyl-3-thio- (6CI,7CI,8CI);
- PSA 82.17000
- LogP 1.60480
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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