4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide

C22H18ClF3N4O2S — CID 71460415

IUPAC4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H18ClF3N4O2S/c1-2-27-20(31)19-12-16(8-9-28-19)32-15-5-3-4-13(10-15)29-21(33)30-14-6-7-18(23)17(11-14)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)(H2,29,30,33)
InChIKeyWNYWPEAOPRIWMO-UHFFFAOYSA-N
MW494.93 g/mol
LogP6.10
Rot. Bonds6

About 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide

4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide (PubChem CID 71460415) has the molecular formula C22H18ClF3N4O2S and a molecular weight of 494.93 g/mol. Its IUPAC name is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide
PubChem CID71460415
Molecular FormulaC22H18ClF3N4O2S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H18ClF3N4O2S/c1-2-27-20(31)19-12-16(8-9-28-19)32-15-5-3-4-13(10-15)29-21(33)30-14-6-7-18(23)17(11-14)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)(H2,29,30,33)
InChIKeyWNYWPEAOPRIWMO-UHFFFAOYSA-N
XLogP6.10
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 56.10
H-Bond Donors ≤ 53
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-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide (CID 71460415) is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide?
The InChIKey is WNYWPEAOPRIWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2S/c1-2-27-20(31)19-12-16(8-9-28-19)32-15-5-3-4-13(10-15)29-21(33)30-14-6-7-18(23)17(11-14)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)(H2,29,30,33).
What are the key properties of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide?
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide has a molecular weight of 494.93 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 71460415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).