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54980-99-3 | 1H-Benzimidazole-1-ethanethioamide(9CI)
CAS No: 54980-99-3 Catalog No: AG00DWKV MDL No:MFCD01831430
Product Description
Catalog Number:
AG00DWKV
Chemical Name:
1H-Benzimidazole-1-ethanethioamide(9CI)
CAS Number:
54980-99-3
Molecular Formula:
C9H9N3S
Molecular Weight:
191.2529
MDL Number:
MFCD01831430
IUPAC Name:
2-(benzimidazol-1-yl)ethanethioamide
InChI:
InChI=1S/C9H9N3S/c10-9(13)5-12-6-11-7-3-1-2-4-8(7)12/h1-4,6H,5H2,(H2,10,13)
InChI Key:
URDSPZLSKHQYDQ-UHFFFAOYSA-N
SMILES:
NC(=S)Cn1cnc2c1cccc2
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:
1
Isotope Atom Count:
0
Molecular Weight:
191.252g/mol
Monoisotopic Mass:
191.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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