2-Amino-5-(4-methylphenyl)-1,3,4-thiadiazole - CAS 26907-54-0

Catalog:	BB019405
Product Name:	2-Amino-5-(4-methylphenyl)-1,3,4-thiadiazole
CAS:	26907-54-0
Synonyms:	5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

Technical Data

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Computed Properties

IUPAC Name:	5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-(4-methylphenyl)-1,3,4-thiadiazole (CAS# 26907-54-0) is a useful research chemical.
Molecular Weight:	191.25
Molecular Formula:	C9H9N3S
Canonical SMILES:	CC1=CC=C(C=C1)C2=NN=C(S2)N
InChI:	InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
InChI Key:	ZLDPCNCAFSBFCX-UHFFFAOYSA-N
Boiling Point:	364.9 °C at 760 mmHg
Density:	1.281 g/cm³
MDL:	MFCD00469688
LogP:	2.67690

Publication Number	Title	Priority Date
CN-112279845-A	Aryl or heteroaryl substituted thiadiazole compounds and antibacterial application thereof	20190724
WO-2020116972-A1	Compounds having pde9a inhibitory activity, and pharmaceutical uses thereof	20181206
KR-20200068996-A	Compound for inhibiting PDE9A and medical uses thereof	20181206
CN-113166159-A	Compound with PDE9A inhibitory activity and pharmaceutical use thereof	20181206
EP-3892622-A1	Compounds having pde9a inhibitory activity, and pharmaceutical uses thereof	20181206

PMID	Publication Date	Title	Journal
21754142	20110401	(E)-N-(4-Chloro-benzyl-idene)-5-(4-methyl-phen-yl)-1,3,4-thia-diazol-2-amine	Acta crystallographica. Section E, Structure reports online
21584016	20090408	5-(4-Meth-ylphenyl)-1,3,4-thia-diazol-2-amine	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Oxadiazole/Thiadiazole

[1172750-87-6]
Ethyl 3-(2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)-1,2,4-oxadiazole-5-carboxylate
[261626-93-1]
Ethyl 3-(2-thienyl)-1,2,4-oxadiazole-5-carboxylate
[163719-81-1]
Ethyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
[956729-63-8]
Ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
[956264-16-7]
Ethyl 3-[(4-bromopyrazolyl)methyl]-1,2,4-oxadiazole-5-carboxylate
[4970-53-0]
Ethyl 5-amino-1,3,4-oxadiazole-2-carboxylate

GHS Hazard Statement:	H302 (97.44%): 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

Complexity:	168
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.05171847
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.05171847
Rotatable Bond Count:	1
Topological Polar Surface Area:	80 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2