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Methylisothiourea

Methylisothiourea structure

CAS No:
2986-19-8
Formula:
C2H6N2S
Chemical Name:
Methylisothiourea
Synonyms:
Carbamimidothioic acid,methyl ester;Pseudourea,2-methyl-2-thio-;2-Methyl-2-thiopseudourea;Methylisothiourea;S-Methylisothiourea;S-Methylthiopseudourea;2-Methylpseudothiourea;2-Methylisothiourea;Methylisothiuronium;Methylthiopseudourea;S-Methylthiourea;S-Methylpseudothiourea;2-Methyl-2-pseudothiourea;2-Methylthiourea;Methyl carbamimidothioate;(Methylsulfanyl)methanimidamide;53212-69-4;72046-62-9
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Methylisothiourea Basic Attributes

Molecular Weight：

278.37300

Exact Mass：

90.15

EC Number：

212-759-7

UNII：

ES8C3884JW

DSSTox ID：

DTXSID7061223

Characteristics

PSA：

233.32000

XLogP3：

2.51380

Density：

1.26g/cm3

Melting Point：

244 °C (decomp) @ Solvent: Water, Ethanol

Boiling Point：

138.8ºC at 760mmHg

Flash Point：

37.7ºC

Safety Information

Transport codes：

UN 2811

wgk germany：

hazard class code：

safety instructions：

22-24/25

RTECS Number：

UM9200000

Marks：

Xn: Harmful;

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 50 companies from 3 notifications to the ECHA C&L Inventory.

Drug Information

MeSH：

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

MeSH Entry Terms：

2-methyl-2-pseudothiourea

Methylisothiourea Use and Manufacturing

Manufacturing Info：

Carbamimidothioic acid, methyl ester, sulfate (2:1): INACTIVE

Computed Properties

Molecular Weight:90.15
XLogP3:0.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:90.02516937
Monoisotopic Mass:90.02516937
Topological Polar Surface Area:75.2
Heavy Atom Count:5
Complexity:42.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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