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

C20H23NOS — CID 88839748

IUPACN,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
SMILESCC(=O)C(CCc1ccc(-c2ccccc2)cc1)C(=S)N(C)C
InChIInChI=1S/C20H23NOS/c1-15(22)19(20(23)21(2)3)14-11-16-9-12-18(13-10-16)17-7-5-4-6-8-17/h4-10,12-13,19H,11,14H2,1-3H3
InChIKeyBKRPWECYMOZABM-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.38
Rot. Bonds6

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

N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide (PubChem CID 88839748) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide.

Molecular Properties

Compound NameN,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
PubChem CID88839748
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC NameN,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
SMILESCC(=O)C(CCc1ccc(-c2ccccc2)cc1)C(=S)N(C)C
InChIInChI=1S/C20H23NOS/c1-15(22)19(20(23)21(2)3)14-11-16-9-12-18(13-10-16)17-7-5-4-6-8-17/h4-10,12-13,19H,11,14H2,1-3H3
InChIKeyBKRPWECYMOZABM-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide
CID 88840780
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
2-(2-phenylethyl)propanediamide
CID 66660020
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
CID 142958851
N-benzhydryl-N-methyl-2-(4-phenylphenyl)acetamide
CID 2103734

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
The IUPAC name of N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide (CID 88839748) is N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide.
What is the SMILES notation for N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
The canonical SMILES for N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide is CC(=O)C(CCc1ccc(-c2ccccc2)cc1)C(=S)N(C)C.
What is the InChIKey of N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
The InChIKey is BKRPWECYMOZABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-15(22)19(20(23)21(2)3)14-11-16-9-12-18(13-10-16)17-7-5-4-6-8-17/h4-10,12-13,19H,11,14H2,1-3H3.
What are the key properties of N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide?
N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide has a molecular weight of 325.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-oxo-2-[2-(4-phenylphenyl)ethyl]butanethioamide is sourced from PubChem (CID 88839748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).