Home Aminos 5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,4-thiadiazole-2-thiol

5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,4-thiadiazole-2-thiol

CAS No.:
742094-74-2
Catalog Number:
AG00ICHS
Molecular Formula:
C12H15N3O2S2
Molecular Weight:
297.3964
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Product Description
Catalog Number:
AG00ICHS
Chemical Name:
5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,3,4-thiadiazole-2-thiol
CAS Number:
742094-74-2
Molecular Formula:
C12H15N3O2S2
Molecular Weight:
297.3964
MDL Number:
MFCD05261229
IUPAC Name:
5-[2-(3,4-dimethoxyphenyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
InChI:
InChI=1S/C12H15N3O2S2/c1-16-9-4-3-8(7-10(9)17-2)5-6-13-11-14-15-12(18)19-11/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,18)
InChI Key:
UUAYOJOLFNRHJK-UHFFFAOYSA-N
SMILES:
COc1cc(CCNc2nnc(s2)S)ccc1OC
Properties
Complexity:
352  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.061g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
297.391g/mol
Monoisotopic Mass:
297.061g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Properties