2-Amino-5-methyl-1,3,4-thiadiazole - CAS 108-33-8

Name: 2-Amino-5-methyl-1,3,4-thiadiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	5-methyl-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-methyl-1,3,4-thiadiazole was used as a reagent in the synthesis of substituted 5H-benzo[i][1,3,4]thiadiazolo[3,2-a]quinazoline-6,7-diones which diplayed good cytotoxic activities. Also used in the design of new phenothiazine-thiadiazole hybrids for development of antitubercular agents.
Molecular Weight:	115.16
Molecular Formula:	C3H5N3S
Canonical SMILES:	CC1=NN=C(S1)N
InChI:	InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
InChI Key:	HMPUHXCGUHDVBI-UHFFFAOYSA-N
Boiling Point:	261.2 °C at 760 mmHg
Melting Point:	220-225 °C
Purity:	95 %
Density:	1.372 g/cm³
Solubility:	>17.3 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	White powder.
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00003110
LogP:	1.00990

GHS Hazard Statement:	H302 (97.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22719326	20120601	Bis(2-amino-5-methyl-1,3,4-thia-diazole-κN(3))dichloridocobalt(II)	Acta crystallographica. Section E, Structure reports online
21126022	20110113	Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase	Journal of medicinal chemistry
21044846	20101201	Acetazolamide-based fungal chitinase inhibitors	Bioorganic & medicinal chemistry
18337107	20080415	Synthesis and antioxidant properties of novel N-methyl-1,3,4-thiadiazol-2-amine and 4-methyl-2H-1,2,4-triazole-3(4H)-thione derivatives of benzimidazole class	Bioorganic & medicinal chemistry
11600785	20011001	2-Amino-5-methyl-1,3,4-thiadiazole and 2-amino-5-ethyl-1,3,4-thiadiazole	Acta crystallographica. Section C, Crystal structure communications

Complexity:	67.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	115.02041835
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	115.02041835
Rotatable Bond Count:	0
Topological Polar Surface Area:	80 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4