4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C16H22N2O2S — CID 104511862

IUPAC4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CC(=O)N(Cc2cc(C(N)=S)ccc2OC)C1
InChIInChI=1S/C16H22N2O2S/c1-3-4-11-7-15(19)18(9-11)10-13-8-12(16(17)21)5-6-14(13)20-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,17,21)
InChIKeyCIXLBBYLSHQROG-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.48
Rot. Bonds6

About 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide

4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 104511862) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID104511862
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CC(=O)N(Cc2cc(C(N)=S)ccc2OC)C1
InChIInChI=1S/C16H22N2O2S/c1-3-4-11-7-15(19)18(9-11)10-13-8-12(16(17)21)5-6-14(13)20-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,17,21)
InChIKeyCIXLBBYLSHQROG-UHFFFAOYSA-N
XLogP2.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511863
3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511879
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
CID 104512444
4-amino-1-[(5-ethyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 82159584
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
4-amino-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 82159314
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889138
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide
CID 106836011
S-[[1-[(2,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666820
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548701

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 104511862) is 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide is CCCC1CC(=O)N(Cc2cc(C(N)=S)ccc2OC)C1.
What is the InChIKey of 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is CIXLBBYLSHQROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-4-11-7-15(19)18(9-11)10-13-8-12(16(17)21)5-6-14(13)20-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,17,21).
What are the key properties of 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 104511862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).