4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide

C20H21FN4OS — CID 43814425

IUPAC4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C20H21FN4OS/c1-26-17-5-3-15(4-6-17)23-20(27)24-10-8-16(9-11-24)25-13-22-18-12-14(21)2-7-19(18)25/h2-7,12-13,16H,8-11H2,1H3,(H,23,27)
InChIKeyJXAVMNBZVJXAHR-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.22
Rot. Bonds3

About 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide

4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 43814425) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID43814425
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C20H21FN4OS/c1-26-17-5-3-15(4-6-17)23-20(27)24-10-8-16(9-11-24)25-13-22-18-12-14(21)2-7-19(18)25/h2-7,12-13,16H,8-11H2,1H3,(H,23,27)
InChIKeyJXAVMNBZVJXAHR-UHFFFAOYSA-N
XLogP4.22
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide (CID 43814425) is 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1.
What is the InChIKey of 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is JXAVMNBZVJXAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-26-17-5-3-15(4-6-17)23-20(27)24-10-8-16(9-11-24)25-13-22-18-12-14(21)2-7-19(18)25/h2-7,12-13,16H,8-11H2,1H3,(H,23,27).
What are the key properties of 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 384.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorobenzimidazol-1-yl)-N-(4-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 43814425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).