2-Methyl-3-thiosemicarbazide - CAS 6938-68-7

Catalog:	BB033802
Product Name:	2-Methyl-3-thiosemicarbazide
CAS:	6938-68-7
Synonyms:	Hydrazinecarbothioamide, 1-methyl-; 1-Methylhydrazinecarbothioamide; Semicarbazide, 2-methyl-3-thio-; 2N-Methylthiosemicarbazide; NSC 53998

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Computed Properties

IUPAC Name:	1-amino-1-methylthiourea
Molecular Weight:	105.16
Molecular Formula:	C2H7N3S
Canonical SMILES:	CN(C(=S)N)N
InChI:	InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6)
InChI Key:	IIGQLQZSWDUOBI-UHFFFAOYSA-N
Boiling Point:	196.4±23.0°C at 760 mmHg
Melting Point:	183-184°C
Purity:	≥95%
Density:	1.295±0.06 g/cm3
Appearance:	White powder
Storage:	Store at RT under inert atmosphere
MDL:	MFCD00010147
LogP:	0.43610

Publication Number	Title	Priority Date
CN-113214176-A	Preparation method of triazine ring product	20210517
CN-112694448-A	Process for the preparation of triazine rings	20201230
CN-112759558-A	Process for the preparation of triazine rings	20201230
CN-112209892-A	Preparation method of high-melting-point triazine ring product	20201020
CN-110734407-A	method for preparing triazine ring by pot method	20191219

PMID	Publication Date	Title	Journal
16931127	20061001	Infrared spectrum, DFT: pBP86/DN** and NCA vibrational calculations of 2-methylthiosemicarbazide copper(II) nitrate [Cu(2MeTSC)2(NO3)2]	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	61.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	105.03606841
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	105.03606841
Rotatable Bond Count:	0
Topological Polar Surface Area:	87.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1