N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide

C20H22FN3O2S — CID 11689594

IUPACN-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCCC2)c(F)c1)c1cccnc1
InChIInChI=1S/C20H22FN3O2S/c21-17-11-16(8-9-18(17)26-13-14-5-2-1-3-6-14)23-20(27)24-19(25)15-7-4-10-22-12-15/h4,7-12,14H,1-3,5-6,13H2,(H2,23,24,25,27)
InChIKeyXZLHSJCLWRMDHK-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.31
Rot. Bonds5

About N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide

N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 11689594) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID11689594
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCCC2)c(F)c1)c1cccnc1
InChIInChI=1S/C20H22FN3O2S/c21-17-11-16(8-9-18(17)26-13-14-5-2-1-3-6-14)23-20(27)24-19(25)15-7-4-10-22-12-15/h4,7-12,14H,1-3,5-6,13H2,(H2,23,24,25,27)
InChIKeyXZLHSJCLWRMDHK-UHFFFAOYSA-N
XLogP4.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
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 N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide (CID 11689594) is N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1ccc(OCC2CCCCC2)c(F)c1)c1cccnc1.
What is the InChIKey of N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is XZLHSJCLWRMDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c21-17-11-16(8-9-18(17)26-13-14-5-2-1-3-6-14)23-20(27)24-19(25)15-7-4-10-22-12-15/h4,7-12,14H,1-3,5-6,13H2,(H2,23,24,25,27).
What are the key properties of N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide?
N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclohexylmethoxy)-3-fluorophenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 11689594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).