Carbamimidothioic acid,methyl ester (9CI) supplier

Name
2-METHYL-2-THIOPSEUDOUREA SULFATE
EINECS 212-759-7
CAS No. 2986-19-8
Article Data19
CAS DataBase
Density 1.26 g/cm³
Solubility
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
Appearance
Safety 22-24/25
Risk Codes 22
Molecular Structure
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;
PSA 233.32000
LogP 2.51380

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

Product Name

2-METHYL-2-THIOPSEUDOUREA SULFATE

Carbamimidothioic acid,methyl ester (9CI) Specification

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