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

C16H23FN2S — CID 107115536

IUPAC2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CCN(Cc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C16H23FN2S/c1-2-4-12-7-9-19(10-8-12)11-13-5-3-6-14(15(13)17)16(18)20/h3,5-6,12H,2,4,7-11H2,1H3,(H2,18,20)
InChIKeyWQIAQTOKVBYPNZ-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.47
Rot. Bonds5

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

2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 107115536) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID107115536
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CCN(Cc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C16H23FN2S/c1-2-4-12-7-9-19(10-8-12)11-13-5-3-6-14(15(13)17)16(18)20/h3,5-6,12H,2,4,7-11H2,1H3,(H2,18,20)
InChIKeyWQIAQTOKVBYPNZ-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.47
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

2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115776
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 107117747
2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 107115660
2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107116369

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 107115536) is 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide is CCCC1CCN(Cc2cccc(C(N)=S)c2F)CC1.
What is the InChIKey of 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is WQIAQTOKVBYPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-2-4-12-7-9-19(10-8-12)11-13-5-3-6-14(15(13)17)16(18)20/h3,5-6,12H,2,4,7-11H2,1H3,(H2,18,20).
What are the key properties of 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).