6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide

C21H16BrF3N4O2S — CID 127038451

IUPAC6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)c2)nc1
InChIInChI=1S/C21H16BrF3N4O2S/c1-26-19(30)12-5-8-18(27-11-12)31-15-4-2-3-13(9-15)28-20(32)29-14-6-7-17(22)16(10-14)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,32)
InChIKeyXABZFIMFVJBRBA-UHFFFAOYSA-N
MW525.35 g/mol
LogP5.82
Rot. Bonds5

About 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide

6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (PubChem CID 127038451) has the molecular formula C21H16BrF3N4O2S and a molecular weight of 525.35 g/mol. Its IUPAC name is 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
PubChem CID127038451
Molecular FormulaC21H16BrF3N4O2S
Molecular Weight525.35 g/mol
Exact Mass524.01
IUPAC Name6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)c2)nc1
InChIInChI=1S/C21H16BrF3N4O2S/c1-26-19(30)12-5-8-18(27-11-12)31-15-4-2-3-13(9-15)28-20(32)29-14-6-7-17(22)16(10-14)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,32)
InChIKeyXABZFIMFVJBRBA-UHFFFAOYSA-N
XLogP5.82
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 55.82
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 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (CID 127038451) is 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)c2)nc1.
What is the InChIKey of 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The InChIKey is XABZFIMFVJBRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O2S/c1-26-19(30)12-5-8-18(27-11-12)31-15-4-2-3-13(9-15)28-20(32)29-14-6-7-17(22)16(10-14)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,32).
What are the key properties of 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide has a molecular weight of 525.35 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 127038451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).