4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C21H18ClFN4O2S — CID 159662523

IUPAC4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C)c3)c(F)c2)ccn1
InChIInChI=1S/C21H18ClFN4O2S/c1-12-9-13(3-5-16(12)22)26-21(30)27-18-6-4-14(10-17(18)23)29-15-7-8-25-19(11-15)20(28)24-2/h3-11H,1-2H3,(H,24,28)(H2,26,27,30)
InChIKeyMBJGDGFUCYMIER-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.14
Rot. Bonds5

About 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 159662523) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID159662523
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC Name4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C)c3)c(F)c2)ccn1
InChIInChI=1S/C21H18ClFN4O2S/c1-12-9-13(3-5-16(12)22)26-21(30)27-18-6-4-14(10-17(18)23)29-15-7-8-25-19(11-15)20(28)24-2/h3-11H,1-2H3,(H,24,28)(H2,26,27,30)
InChIKeyMBJGDGFUCYMIER-UHFFFAOYSA-N
XLogP5.14
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.14
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

4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 89041396
4-[4-[(4-chloro-3-propan-2-ylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155808888
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
4-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813764
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
4-[4-[(4-chloro-3-cyclopropyloxyphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813322
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
CID 91810343
1-(4-chloro-3-methylphenyl)-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;4-chloro-2-methylpyridine
CID 161167639
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 159662523) is 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C)c3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MBJGDGFUCYMIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c1-12-9-13(3-5-16(12)22)26-21(30)27-18-6-4-14(10-17(18)23)29-15-7-8-25-19(11-15)20(28)24-2/h3-11H,1-2H3,(H,24,28)(H2,26,27,30).
What are the key properties of 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 159662523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).