1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one

C14H20N2OS — CID 43679602

IUPAC1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one
SMILESCSCCCNc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C14H20N2OS/c1-18-11-3-9-15-12-5-7-13(8-6-12)16-10-2-4-14(16)17/h5-8,15H,2-4,9-11H2,1H3
InChIKeyCENCIPCPMNPFSI-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.98
Rot. Bonds6

About 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one

1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one (PubChem CID 43679602) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one
PubChem CID43679602
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one
SMILESCSCCCNc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C14H20N2OS/c1-18-11-3-9-15-12-5-7-13(8-6-12)16-10-2-4-14(16)17/h5-8,15H,2-4,9-11H2,1H3
InChIKeyCENCIPCPMNPFSI-UHFFFAOYSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.98
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

1-[4-(3-phenylpropylamino)phenyl]pyrrolidin-2-one
CID 78820714
1-[4-(2-methylpropylamino)phenyl]pyrrolidin-2-one
CID 43679619
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one
CID 103087296
1-[3-(butylamino)phenyl]pyrrolidin-2-one
CID 28680112
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
1-[4-(pyrimidin-5-ylmethylamino)phenyl]pyrrolidin-2-one
CID 62758405
1-[4-[(3-methylphenyl)methylamino]phenyl]pyrrolidin-2-one
CID 43232057
1-[4-[(1-ethylpyrrol-3-yl)methylamino]phenyl]pyrrolidin-2-one
CID 66398416
1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one
CID 59230249
3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 18072161

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one (CID 43679602) is 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one is CSCCCNc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one?
The InChIKey is CENCIPCPMNPFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-18-11-3-9-15-12-5-7-13(8-6-12)16-10-2-4-14(16)17/h5-8,15H,2-4,9-11H2,1H3.
What are the key properties of 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one?
1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one has a molecular weight of 264.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 43679602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).