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645-54-5 | 2-Phenylethanethioamide
CAS No: 645-54-5 Catalog No: AG0032A5 MDL No:MFCD00022177
Product Description
Catalog Number:
AG0032A5
Chemical Name:
2-Phenylethanethioamide
CAS Number:
645-54-5
Molecular Formula:
C8H9NS
Molecular Weight:
151.2288
MDL Number:
MFCD00022177
IUPAC Name:
2-phenylethanethioamide
InChI:
InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChI Key:
CJXBHFANXQMZBF-UHFFFAOYSA-N
SMILES:
NC(=S)Cc1ccccc1
Properties
Complexity:
116
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
151.046g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
151.227g/mol
Monoisotopic Mass:
151.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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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