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127040-60-2 | 1-Pyrrolidineethanethioamide, N-(2-phenylethyl)-2-thioxo-
CAS No: 127040-60-2 Catalog No: AG000WM9 MDL No:
Product Description
Catalog Number:
AG000WM9
Chemical Name:
1-Pyrrolidineethanethioamide, N-(2-phenylethyl)-2-thioxo-
CAS Number:
127040-60-2
Molecular Formula:
C14H18N2S2
Molecular Weight:
278.4361
IUPAC Name:
N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide
InChI:
InChI=1S/C14H18N2S2/c17-13(11-16-10-4-7-14(16)18)15-9-8-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,17)
InChI Key:
SVYMFFQOQWQIIQ-UHFFFAOYSA-N
SMILES:
S=C(CN1CCCC1=S)NCCc1ccccc1
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.091g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.432g/mol
Monoisotopic Mass:
278.091g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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