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Carbamimidothioic acid,methyl ester (9CI)

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Carbamimidothioic acid,methyl ester (9CI)

EINECS 212-759-7
CAS No. 2986-19-8 Density 1.26 g/cm3
PSA 233.32000 LogP 2.51380
Solubility N/A Melting Point 240-241 °C (dec.)(lit.)
Formula C2H6N2S Boiling Point 138.8 °C at 760 mmHg
Molecular Weight 90.149 Flash Point 37.7 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes 22
Molecular Structure Molecular Structure of 2986-19-8 (2-METHYL-2-THIOPSEUDOUREA SULFATE) Hazard Symbols Xn
Synonyms

Pseudourea,2-methyl-2-thio- (6CI,8CI);2-Methyl-2-pseudothiourea;2-Methyl-2-thiopseudourea;2-Methylisothiourea;2-Methylpseudothiourea;2-Methylthiourea;Methylisothiourea;Methylisothiuronium;Methylthiopseudourea;S-Methylisothiourea;S-Methylpseudothiourea;S-Methylthiopseudourea;S-Methylthiourea;carbamimidothioic acid, methyl ester;

Article Data 19

Carbamimidothioic acid,methyl ester (9CI) Specification

The Carbamimidothioic acid,methyl ester (9CI), with the CAS registry number 2986-19-8, has the systematic name of methyl carbamimidothioate. It is always used to inhibit nitric oxide synthase. And the molecular formula of the chemical is C2H6N2S.

The characteristics of Carbamimidothioic acid,methyl ester (9CI) are as followings: (1)ACD/LogP: -0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.26; (4)ACD/LogD (pH 7.4): -1.95; (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): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.9 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 23.21 cm3; (15)Molar Volume: 71.1 cm3; (16)Polarizability: 9.2×10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 37.7 °C; (20)Enthalpy of Vaporization: 37.61 kJ/mol; (21)Boiling Point: 138.8 °C at 760 mmHg; (22)Vapour Pressure: 6.62 mmHg at 25°C. 

Uses of Carbamimidothioic acid,methyl ester (9CI): It can react with 5-amino-1H-pyrazole-4-carbonitrile to produce 4-cyano-5-guanidinopyrazole. This reaction will need menstruum ethanol. The reaction time is 24 hours with heating, and the yield is about 80%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [N@H]=C(SC)N
(2)InChI: InChI=1/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
(3)InChIKey: SDDKIZNHOCEXTF-UHFFFAOYAD

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