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16022-44-9 | Carbamodithioic acid, N-(2-phenylethyl)-, methyl ester
CAS No: 16022-44-9 Catalog No: AG001RS3 MDL No:
Product Description
Catalog Number:
AG001RS3
Chemical Name:
Carbamodithioic acid, N-(2-phenylethyl)-, methyl ester
CAS Number:
16022-44-9
Molecular Formula:
C10H13NS2
Molecular Weight:
211.3469
IUPAC Name:
methyl N-(2-phenylethyl)carbamodithioate
InChI:
InChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
InChI Key:
CHQKWKSZGCZEQE-UHFFFAOYSA-N
SMILES:
CSC(=S)NCCc1ccccc1
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.049g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.341g/mol
Monoisotopic Mass:
211.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Structure-activity study of brassinin derivatives as indoleamine 2,3-dioxygenase inhibitors. | Journal of medicinal chemistry 20060126 |
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