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Basic Information
CAS No.: 15760-26-6
Name: 1-cyano-2-methylisothiourea
Article Data: 6
Molecular Structure:
Molecular Structure of 15760-26-6 (1-cyano-2-methylisothiourea)
Formula: C3H5N3S
Molecular Weight: 115.159
Synonyms: Cyanocarbamimidothioic acid S-methyl ester;Methyl N'-cyanocarbamimidothioate;Methyl n-cyanocarbamimidothioate;
EINECS: 239-846-2
Density: 1.24 g/cm3
Boiling Point: 222.1 °C at 760 mmHg
Flash Point: 88.1 °C
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Specification

The Carbamimidothioic acid,N-cyano-,methyl ester, with the CAS registry number of 15760-26-6, is also known as N-Cyanocarbamimidothioic acid S-methyl ester. Its EINECS registry number is 239-846-2. The molecular formula of this chemical is C3H5N3S and its molecular weight is 115.1569. What's more, its IUPAC name is Methyl N'-cyanocarbamimidothioate.

Physical properties about Carbamimidothioic acid,N-cyano-,methyl ester are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): 0.4; (5)ACD/BCF (pH 5.5): 1.18; (6)ACD/BCF (pH 7.4): 1.18; (7)ACD/KOC (pH 5.5): 39.08; (8)ACD/KOC (pH 7.4): 39.08; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.69 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 30.87 cm3; (15)Molar Volume: 92.2 cm3; (16)Polarizability: 12.23×10-24 cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 88.1 °C; (20)Enthalpy of Vaporization: 45.86 kJ/mol; (21)Boiling Point: 222.1 °C at 760 mmHg; (22)Vapour Pressure: 0.103 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#C\N=C(/SC)N
(2) InChI: InChI=1/C3H5N3S/c1-7-3(5)6-2-4/h1H3,(H2,5,6)
(3) InChIKey: XTLAGIJVEHOCLK-UHFFFAOYAQ