4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

C18H18FN3OS — CID 3794169

IUPAC4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3OS/c19-15-8-6-13(7-9-15)17(23)21-18(24)22-11-2-1-5-16(22)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,21,23,24)
InChIKeyOPBIMMOKSSEPPP-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.46
Rot. Bonds2

About 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (PubChem CID 3794169) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
PubChem CID3794169
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3OS/c19-15-8-6-13(7-9-15)17(23)21-18(24)22-11-2-1-5-16(22)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,21,23,24)
InChIKeyOPBIMMOKSSEPPP-UHFFFAOYSA-N
XLogP3.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (CID 3794169) is 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The InChIKey is OPBIMMOKSSEPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c19-15-8-6-13(7-9-15)17(23)21-18(24)22-11-2-1-5-16(22)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,21,23,24).
What are the key properties of 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide has a molecular weight of 343.43 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 3794169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).