N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide

C20H15F2N3O2S — CID 59700811

IUPACN-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccc(F)c(F)c2)c1)c1cccnc1
InChIInChI=1S/C20H15F2N3O2S/c21-17-7-6-13(9-18(17)22)12-27-16-5-1-4-15(10-16)24-20(28)25-19(26)14-3-2-8-23-11-14/h1-11H,12H2,(H2,24,25,26,28)
InChIKeyFFOJQHAOIZPXDT-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.07
Rot. Bonds5

About N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide

N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 59700811) has the molecular formula C20H15F2N3O2S and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID59700811
Molecular FormulaC20H15F2N3O2S
Molecular Weight399.42 g/mol
Exact Mass399.09
IUPAC NameN-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccc(F)c(F)c2)c1)c1cccnc1
InChIInChI=1S/C20H15F2N3O2S/c21-17-7-6-13(9-18(17)22)12-27-16-5-1-4-15(10-16)24-20(28)25-19(26)14-3-2-8-23-11-14/h1-11H,12H2,(H2,24,25,26,28)
InChIKeyFFOJQHAOIZPXDT-UHFFFAOYSA-N
XLogP4.07
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.07
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-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide (CID 59700811) is N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1cccc(OCc2ccc(F)c(F)c2)c1)c1cccnc1.
What is the InChIKey of N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is FFOJQHAOIZPXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2S/c21-17-7-6-13(9-18(17)22)12-27-16-5-1-4-15(10-16)24-20(28)25-19(26)14-3-2-8-23-11-14/h1-11H,12H2,(H2,24,25,26,28).
What are the key properties of N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide?
N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 59700811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).