4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide

C13H15FN2OS — CID 64765430

IUPAC4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CC(=O)N(Cc2cc(F)ccc2C(N)=S)C1
InChIInChI=1S/C13H15FN2OS/c1-8-4-12(17)16(6-8)7-9-5-10(14)2-3-11(9)13(15)18/h2-3,5,8H,4,6-7H2,1H3,(H2,15,18)
InChIKeySUYSMJSMQCKETC-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.83
Rot. Bonds3

About 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide

4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 64765430) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID64765430
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CC(=O)N(Cc2cc(F)ccc2C(N)=S)C1
InChIInChI=1S/C13H15FN2OS/c1-8-4-12(17)16(6-8)7-9-5-10(14)2-3-11(9)13(15)18/h2-3,5,8H,4,6-7H2,1H3,(H2,15,18)
InChIKeySUYSMJSMQCKETC-UHFFFAOYSA-N
XLogP1.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.83
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-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 64765611
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 64765062
2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454467
3-amino-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide
CID 63103190
1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-4-methylpyrrolidin-2-one
CID 63102449
1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
CID 64763390
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64765428
2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 66069084
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 64765430) is 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide is CC1CC(=O)N(Cc2cc(F)ccc2C(N)=S)C1.
What is the InChIKey of 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is SUYSMJSMQCKETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-8-4-12(17)16(6-8)7-9-5-10(14)2-3-11(9)13(15)18/h2-3,5,8H,4,6-7H2,1H3,(H2,15,18).
What are the key properties of 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide?
4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 266.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 64765430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).