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190365-96-9 | 2-Benzothiazoleethanethioamide
CAS No: 190365-96-9 Catalog No: AG002EI9 MDL No:MFCD00206440
Product Description
Catalog Number:
AG002EI9
Chemical Name:
2-Benzothiazoleethanethioamide
CAS Number:
190365-96-9
Molecular Formula:
C9H8N2S2
Molecular Weight:
208.3032
MDL Number:
MFCD00206440
IUPAC Name:
2-(1,3-benzothiazol-2-yl)ethanethioamide
InChI:
InChI=1S/C9H8N2S2/c10-8(12)5-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H2,10,12)
InChI Key:
CUNDVZRXLHKFFF-UHFFFAOYSA-N
SMILES:
NC(=S)Cc1nc2c(s1)cccc2
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.013g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.297g/mol
Monoisotopic Mass:
208.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
99.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
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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