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Home > Imidazoles > 61689-98-3
61689-98-3 | 1H-Benzimidazole-2-ethanethioamide(9CI)
CAS No: 61689-98-3 Catalog No: AG00EJAJ MDL No:MFCD02728852
Product Description
Catalog Number:
AG00EJAJ
Chemical Name:
1H-Benzimidazole-2-ethanethioamide(9CI)
CAS Number:
61689-98-3
Molecular Formula:
C9H9N3S
Molecular Weight:
191.2529
MDL Number:
MFCD02728852
IUPAC Name:
2-(1H-benzimidazol-2-yl)ethanethioamide
InChI:
InChI=1S/C9H9N3S/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)
InChI Key:
KMURXFMBQTXIRR-UHFFFAOYSA-N
SMILES:
NC(=S)Cc1nc2c([nH]1)cccc2
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.052g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
191.252g/mol
Monoisotopic Mass:
191.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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