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101089-63-8 | Carbamothioic acid, N-phenyl-, O-(2-phenylethyl) ester
CAS No: 101089-63-8 Catalog No: AG0003Q3 MDL No:
Product Description
Catalog Number:
AG0003Q3
Chemical Name:
Carbamothioic acid, N-phenyl-, O-(2-phenylethyl) ester
CAS Number:
101089-63-8
Molecular Formula:
C15H15NOS
Molecular Weight:
257.3507
IUPAC Name:
O-(2-phenylethyl) N-phenylcarbamothioate
InChI:
InChI=1S/C15H15NOS/c18-15(16-14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,18)
InChI Key:
WWFHBEPZTMZWKL-UHFFFAOYSA-N
SMILES:
S=C(Nc1ccccc1)OCCc1ccccc1
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.087g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
257.351g/mol
Monoisotopic Mass:
257.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
53.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 1: Parallel synthesis, molecular modelling and structure-activity relationship studies on O-[2-(hetero)arylethyl]-N-phenylthiocarbamates. | Bioorganic & medicinal chemistry 20080401 |
| Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 2: Parallel synthesis, molecular modelling and structure-activity relationship studies on analogues of O-(2-phenylethyl)-N-phenylthiocarbamate. | Bioorganic & medicinal chemistry 20080401 |
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