S-ethyl 3-benzamido-3-phenylpropanethioate

C18H19NO2S — CID 11758800

IUPACS-ethyl 3-benzamido-3-phenylpropanethioate
SMILESCCSC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-2-22-17(20)13-16(14-9-5-3-6-10-14)19-18(21)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,21)
InChIKeyMMUKTBUHUAQRAZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.83
Rot. Bonds6

About S-ethyl 3-benzamido-3-phenylpropanethioate

S-ethyl 3-benzamido-3-phenylpropanethioate (PubChem CID 11758800) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is S-ethyl 3-benzamido-3-phenylpropanethioate.

Molecular Properties

Compound NameS-ethyl 3-benzamido-3-phenylpropanethioate
PubChem CID11758800
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameS-ethyl 3-benzamido-3-phenylpropanethioate
SMILESCCSC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-2-22-17(20)13-16(14-9-5-3-6-10-14)19-18(21)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,21)
InChIKeyMMUKTBUHUAQRAZ-UHFFFAOYSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
N-[(1R)-3-[[(2R)-butan-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 29195709
N-[3-[butyl(methyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 78796197
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
N-[(1R)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9224578
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid
CID 100650906

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-benzamido-3-phenylpropanethioate?
The IUPAC name of S-ethyl 3-benzamido-3-phenylpropanethioate (CID 11758800) is S-ethyl 3-benzamido-3-phenylpropanethioate.
What is the SMILES notation for S-ethyl 3-benzamido-3-phenylpropanethioate?
The canonical SMILES for S-ethyl 3-benzamido-3-phenylpropanethioate is CCSC(=O)CC(NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-ethyl 3-benzamido-3-phenylpropanethioate?
The InChIKey is MMUKTBUHUAQRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-2-22-17(20)13-16(14-9-5-3-6-10-14)19-18(21)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,21).
What are the key properties of S-ethyl 3-benzamido-3-phenylpropanethioate?
S-ethyl 3-benzamido-3-phenylpropanethioate has a molecular weight of 313.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-benzamido-3-phenylpropanethioate is sourced from PubChem (CID 11758800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).