4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide

C20H21FN2OS — CID 146610457

IUPAC4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide
SMILESCc1cccc(C2CCCCN2C(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2OS/c1-14-5-4-6-16(13-14)18-7-2-3-12-23(18)20(25)22-19(24)15-8-10-17(21)11-9-15/h4-6,8-11,13,18H,2-3,7,12H2,1H3,(H,22,24,25)
InChIKeyMAIFOYBMWBXFKE-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.38
Rot. Bonds2

About 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide

4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide (PubChem CID 146610457) has the molecular formula C20H21FN2OS and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide
PubChem CID146610457
Molecular FormulaC20H21FN2OS
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide
SMILESCc1cccc(C2CCCCN2C(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2OS/c1-14-5-4-6-16(13-14)18-7-2-3-12-23(18)20(25)22-19(24)15-8-10-17(21)11-9-15/h4-6,8-11,13,18H,2-3,7,12H2,1H3,(H,22,24,25)
InChIKeyMAIFOYBMWBXFKE-UHFFFAOYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.38
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

(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide
CID 146611635
[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119328737
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
CID 3808385
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
2-fluoro-N-methyl-5-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166231310
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
4-fluoro-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 51325119
N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013061

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide (CID 146610457) is 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide is Cc1cccc(C2CCCCN2C(=S)NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide?
The InChIKey is MAIFOYBMWBXFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2OS/c1-14-5-4-6-16(13-14)18-7-2-3-12-23(18)20(25)22-19(24)15-8-10-17(21)11-9-15/h4-6,8-11,13,18H,2-3,7,12H2,1H3,(H,22,24,25).
What are the key properties of 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide?
4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide has a molecular weight of 356.47 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide is sourced from PubChem (CID 146610457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).