1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one

C15H22N2OS — CID 103087296

IUPAC1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one
SMILESCSCCCCNc1ccccc1N1CCCC1=O
InChIInChI=1S/C15H22N2OS/c1-19-12-5-4-10-16-13-7-2-3-8-14(13)17-11-6-9-15(17)18/h2-3,7-8,16H,4-6,9-12H2,1H3
InChIKeyXZEADJJZDKCCNA-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.37
Rot. Bonds7

About 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one

1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one (PubChem CID 103087296) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one
PubChem CID103087296
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one
SMILESCSCCCCNc1ccccc1N1CCCC1=O
InChIInChI=1S/C15H22N2OS/c1-19-12-5-4-10-16-13-7-2-3-8-14(13)17-11-6-9-15(17)18/h2-3,7-8,16H,4-6,9-12H2,1H3
InChIKeyXZEADJJZDKCCNA-UHFFFAOYSA-N
XLogP3.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
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2-(2-anilino-2-oxoethyl)sulfanyl-N-cyclopentylacetamide
CID 585653
N-Phenylpiracetam
CID 911019
[(2S,4S)-4-Anilinopyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
CID 44422475
Thioacetic acid S-[(S)-6-[[(R)-5-oxopyrrolidine-2-ylcarbonyl]amino]-6-(phenylcarbamoyl)hexyl] ester
CID 71538210
2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 2998505
3-Methyl-5-(phenylamino)-1,3-thiazolidine-2,4-dione
CID 3155772
7a-methyl-5-oxo-N-(2-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25162259
(2R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 118721859
2,5-dioxo-1-phenylpyrrolidin-3-yl N,N'-diethylcarbamimidothioate
CID 2833588
(2R)-2-acetamido-3-methylsulfanyl-N-phenylpropanamide
CID 145984141
Hydantoin, 5-(2-methylthioethyl)-3-phenyl-
CID 91203

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one (CID 103087296) is 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one is CSCCCCNc1ccccc1N1CCCC1=O.
What is the InChIKey of 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one?
The InChIKey is XZEADJJZDKCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-19-12-5-4-10-16-13-7-2-3-8-14(13)17-11-6-9-15(17)18/h2-3,7-8,16H,4-6,9-12H2,1H3.
What are the key properties of 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one?
1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one has a molecular weight of 278.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 103087296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).