2-Amino-5-phenyl-1,3,4-thiadiazole - CAS 2002-03-1

Catalog:	BB015453
Product Name:	2-Amino-5-phenyl-1,3,4-thiadiazole
CAS:	2002-03-1
Synonyms:	5-phenyl-1,3,4-thiadiazol-2-amine

Technical Data

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Computed Properties

IUPAC Name:	5-phenyl-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-phenyl-1,3,4-thiadiazole (CAS# 2002-03-1) is a useful research chemical.
Molecular Weight:	177.23
Molecular Formula:	C8H7N3S
Canonical SMILES:	C1=CC=C(C=C1)C2=NN=C(S2)N
InChI:	InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
InChI Key:	UHZHEOAEJRHUBW-UHFFFAOYSA-N
Boiling Point:	569.8 °C at 760 mmHg
Purity:	98 %
MDL:	MFCD00205278
LogP:	2.36850

Publication Number	Title	Priority Date
CN-112480031-A	Emodin amide derivatives containing 1,3, 4-thiadiazole, and synthesis method and application thereof	20201126
CN-110759955-A	Preparation method of Mannich base containing ferrocenyl thiadiazole or oxadiazolyl	20191119
CN-110878106-A	Preparation method of Mannich base containing ferrocenyl thiadiazole or oxadiazolyl	20191119
CN-110724115-A	Method for preparing 2-amino-5-substituted-1, 3, 4-thiadiazole	20191024
CN-110724115-B	Method for preparing 2-amino-5-substituted-1, 3, 4-thiadiazole	20191024

PMID	Publication Date	Title	Journal
21126022	20110113	Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase	Journal of medicinal chemistry
21580609	20100306	(2R,3R)-N-(4-Chloro-phen-yl)-2,3-dihydr-oxy-N'-(5-phenyl-1,3,4-thia-diazol-2-yl)succinamide	Acta crystallographica. Section E, Structure reports online
21582928	20090624	(E)-5-Phenyl-N-(2-thienylmethyl-ene)-1,3,4-thia-diazole-2-amine	Acta crystallographica. Section E, Structure reports online
16095959	20060501	Theoretical studies of molecular structure and vibrational spectra of 2-amino-5-phenyl-1,3,4-thiadiazole	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
16098792	20060501	Structural and spectroscopic studies on some chloropyrimidine derivatives by experimental and quantum chemical methods	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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Related Functional Groups

Oxadiazole/Thiadiazole

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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:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.03606841
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.03606841
Rotatable Bond Count:	1
Topological Polar Surface Area:	80 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7