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CAS No.: | 57200-31-4 |
---|---|
Name: | S-Isopropylthiourea hydrobromide |
Molecular Structure: | |
Formula: | C4H11BrN2S |
Molecular Weight: | 199.11 |
Synonyms: | S-ISOPROPYLISOTHIOUREA HYDROBROMIDE;S-ISOPROPYL ITU;S-ISOPROPYL-ITU HYDROBROMIDE;S-ISOPROPYLTHIOUREA HYDROBROMIDE;ISOPROPYL CARBAMIMIDOTHIOATE, HYDROBROMIDE;IPTU;5-ISOPROPYLTHIURONIUM BROMIDE;Zinc03806248 |
Melting Point: | 82-86 °C |
Boiling Point: | 172 °C at 760 mmHg |
Flash Point: | 57.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | 37 |
Safety: | 26-36 |
Transport Information: | UN 2923 |
PSA: | 75.17000 |
LogP: | 2.77960 |
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The S-Isopropylthiourea hydrobromide, with CAS registry number 57200-31-4, has the systematic name of propan-2-yl carbamimidothioate hydrobromide (1:1). Besides this, it is also called Isopropyl carbamimidothioate, hydrobromide. And the chemical formula of this chemical is C4H11BrN2S.
Physical properties of S-Isopropylthiourea hydrobromide: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 6; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.9 Å2; (13)Flash Point: 57.8 °C; (14)Enthalpy of Vaporization: 40.84 kJ/mol; (15)Boiling Point: 172 °C at 760 mmHg; (16)Vapour Pressure: 1.36 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The S-Isopropylthiourea hydrobromide irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Br.[N@H]=C(SC(C)C)N
(2)InChI: InChI=1/C4H10N2S.BrH/c1-3(2)7-4(5)6;/h3H,1-2H3,(H3,5,6);1H
(3)InChIKey: SLGVZEOMLCTKRK-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C4H10N2S.BrH/c1-3(2)7-4(5)6;/h3H,1-2H3,(H3,5,6);1H
(5)Std. InChIKey: SLGVZEOMLCTKRK-UHFFFAOYSA-N