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

C13H15FN2OS — CID 28824703

IUPAC3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCCC2=O)c(F)c1
InChIInChI=1S/C13H15FN2OS/c14-11-7-9(13(15)18)4-5-10(11)8-16-6-2-1-3-12(16)17/h4-5,7H,1-3,6,8H2,(H2,15,18)
InChIKeyFLYOFTOUUZNBPE-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.97
Rot. Bonds3

About 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide

3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 28824703) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID28824703
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCCC2=O)c(F)c1
InChIInChI=1S/C13H15FN2OS/c14-11-7-9(13(15)18)4-5-10(11)8-16-6-2-1-3-12(16)17/h4-5,7H,1-3,6,8H2,(H2,15,18)
InChIKeyFLYOFTOUUZNBPE-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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

5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 63293154
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511904
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]azocan-2-one
CID 55173087
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
3-fluoro-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362331
1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
CID 64769011
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide (CID 28824703) is 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCCCC2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is FLYOFTOUUZNBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c14-11-7-9(13(15)18)4-5-10(11)8-16-6-2-1-3-12(16)17/h4-5,7H,1-3,6,8H2,(H2,15,18).
What are the key properties of 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide?
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 266.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 28824703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).