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

C21H16ClF3N4O2S — CID 71456720

IUPAC4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C21H16ClF3N4O2S/c1-26-19(30)18-11-15(7-8-27-18)31-14-4-2-3-12(9-14)28-20(32)29-13-5-6-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,32)
InChIKeyDZQVXVGHDHEBLN-UHFFFAOYSA-N
MW480.90 g/mol
LogP5.71
Rot. Bonds5

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

4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 71456720) has the molecular formula C21H16ClF3N4O2S and a molecular weight of 480.90 g/mol. Its IUPAC name is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID71456720
Molecular FormulaC21H16ClF3N4O2S
Molecular Weight480.90 g/mol
Exact Mass480.06
IUPAC Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C21H16ClF3N4O2S/c1-26-19(30)18-11-15(7-8-27-18)31-14-4-2-3-12(9-14)28-20(32)29-13-5-6-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,32)
InChIKeyDZQVXVGHDHEBLN-UHFFFAOYSA-N
XLogP5.71
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.90
LogP ≤ 55.71
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-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 71456720) is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=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-methylpyridine-2-carboxamide?
The InChIKey is DZQVXVGHDHEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2S/c1-26-19(30)18-11-15(7-8-27-18)31-14-4-2-3-12(9-14)28-20(32)29-13-5-6-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,32).
What are the key properties of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 480.90 g/mol, XLogP of 5.71, 5 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-methylpyridine-2-carboxamide is sourced from PubChem (CID 71456720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).