3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C15H19FN2OS — CID 104511904

IUPAC3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CC(=O)N(Cc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C15H19FN2OS/c1-9(2)12-6-14(19)18(8-12)7-11-4-3-10(15(17)20)5-13(11)16/h3-5,9,12H,6-8H2,1-2H3,(H2,17,20)
InChIKeyGGSVHGQAIOTNFL-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.46
Rot. Bonds4

About 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 104511904) has the molecular formula C15H19FN2OS and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID104511904
Molecular FormulaC15H19FN2OS
Molecular Weight294.40 g/mol
Exact Mass294.12
IUPAC Name3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CC(=O)N(Cc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C15H19FN2OS/c1-9(2)12-6-14(19)18(8-12)7-11-4-3-10(15(17)20)5-13(11)16/h3-5,9,12H,6-8H2,1-2H3,(H2,17,20)
InChIKeyGGSVHGQAIOTNFL-UHFFFAOYSA-N
XLogP2.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.46
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

1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104510877
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
1-[(2,4-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697391
1-[2-amino-2-(2,5-difluorophenyl)ethyl]-4-propan-2-ylpyrrolidin-2-one
CID 107523061
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512707

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 104511904) is 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is CC(C)C1CC(=O)N(Cc2ccc(C(N)=S)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is GGSVHGQAIOTNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-9(2)12-6-14(19)18(8-12)7-11-4-3-10(15(17)20)5-13(11)16/h3-5,9,12H,6-8H2,1-2H3,(H2,17,20).
What are the key properties of 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 294.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 104511904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).