3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C15H19FN2OS — CID 104511879

IUPAC3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CC(=O)N(Cc2cc(F)cc(C(N)=S)c2)C1
InChIInChI=1S/C15H19FN2OS/c1-2-3-10-6-14(19)18(8-10)9-11-4-12(15(17)20)7-13(16)5-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20)
InChIKeyUHECDMMDSNHWNZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.61
Rot. Bonds5

About 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide

3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 104511879) has the molecular formula C15H19FN2OS and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID104511879
Molecular FormulaC15H19FN2OS
Molecular Weight294.40 g/mol
Exact Mass294.12
IUPAC Name3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CC(=O)N(Cc2cc(F)cc(C(N)=S)c2)C1
InChIInChI=1S/C15H19FN2OS/c1-2-3-10-6-14(19)18(8-10)9-11-4-12(15(17)20)7-13(16)5-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20)
InChIKeyUHECDMMDSNHWNZ-UHFFFAOYSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.61
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

4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511862
1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511863
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
4-(bromomethyl)-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-2-one
CID 168504623
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512489
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
potassium trifluoro-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]boranuide
CID 104512875
1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691160
1-[(4-ethylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 106900848
1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512526

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 104511879) is 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide is CCCC1CC(=O)N(Cc2cc(F)cc(C(N)=S)c2)C1.
What is the InChIKey of 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is UHECDMMDSNHWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-2-3-10-6-14(19)18(8-10)9-11-4-12(15(17)20)7-13(16)5-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20).
What are the key properties of 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 294.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 104511879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).