3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide

C18H19NOS — CID 88840780

IUPAC3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
SMILESCC(=O)C(CCc1ccc(-c2ccccc2)cc1)C(N)=S
InChIInChI=1S/C18H19NOS/c1-13(20)17(18(19)21)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,17H,9,12H2,1H3,(H2,19,21)
InChIKeyFNNPDKZIQJCJKX-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.78
Rot. Bonds6

About 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide

3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide (PubChem CID 88840780) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide.

Molecular Properties

Compound Name3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
PubChem CID88840780
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
SMILESCC(=O)C(CCc1ccc(-c2ccccc2)cc1)C(N)=S
InChIInChI=1S/C18H19NOS/c1-13(20)17(18(19)21)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,17H,9,12H2,1H3,(H2,19,21)
InChIKeyFNNPDKZIQJCJKX-UHFFFAOYSA-N
XLogP3.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
CID 88839748
2-(2-phenylethyl)propanediamide
CID 66660020
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
pentyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370478
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
The IUPAC name of 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide (CID 88840780) is 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide.
What is the SMILES notation for 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
The canonical SMILES for 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide is CC(=O)C(CCc1ccc(-c2ccccc2)cc1)C(N)=S.
What is the InChIKey of 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
The InChIKey is FNNPDKZIQJCJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-13(20)17(18(19)21)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,17H,9,12H2,1H3,(H2,19,21).
What are the key properties of 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide has a molecular weight of 297.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide is sourced from PubChem (CID 88840780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).