4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide

C20H17FN4O2S — CID 46842980

IUPAC4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C20H17FN4O2S/c1-22-19(26)18-12-17(10-11-23-18)27-16-8-6-15(7-9-16)25-20(28)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H,22,26)(H2,24,25,28)
InChIKeyHTQWAGDYTLZQEZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.18
Rot. Bonds5

About 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 46842980) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID46842980
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C20H17FN4O2S/c1-22-19(26)18-12-17(10-11-23-18)27-16-8-6-15(7-9-16)25-20(28)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H,22,26)(H2,24,25,28)
InChIKeyHTQWAGDYTLZQEZ-UHFFFAOYSA-N
XLogP4.18
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
CID 46843010
4-[4-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 130247726
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 159662523
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
N-(4-fluorophenyl)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydroindole-1-carboxamide
CID 90939443
5-(4-fluorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 71609349
4-[4-[[2-ethyl-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 165090348

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 46842980) is 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(F)cc3)cc2)ccn1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is HTQWAGDYTLZQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-22-19(26)18-12-17(10-11-23-18)27-16-8-6-15(7-9-16)25-20(28)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H,22,26)(H2,24,25,28).
What are the key properties of 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 46842980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).