6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide

C22H16F6N4O2S — CID 127042364

IUPAC6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc1
InChIInChI=1S/C22H16F6N4O2S/c1-29-19(33)12-5-6-18(30-11-12)34-17-4-2-3-15(10-17)31-20(35)32-16-8-13(21(23,24)25)7-14(9-16)22(26,27)28/h2-11H,1H3,(H,29,33)(H2,31,32,35)
InChIKeyYZWMRTSLZXNNPE-UHFFFAOYSA-N
MW514.45 g/mol
LogP6.08
Rot. Bonds5

About 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide

6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (PubChem CID 127042364) has the molecular formula C22H16F6N4O2S and a molecular weight of 514.45 g/mol. Its IUPAC name is 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
PubChem CID127042364
Molecular FormulaC22H16F6N4O2S
Molecular Weight514.45 g/mol
Exact Mass514.09
IUPAC Name6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc1
InChIInChI=1S/C22H16F6N4O2S/c1-29-19(33)12-5-6-18(30-11-12)34-17-4-2-3-15(10-17)31-20(35)32-16-8-13(21(23,24)25)7-14(9-16)22(26,27)28/h2-11H,1H3,(H,29,33)(H2,31,32,35)
InChIKeyYZWMRTSLZXNNPE-UHFFFAOYSA-N
XLogP6.08
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.08
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-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (CID 127042364) is 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc1.
What is the InChIKey of 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The InChIKey is YZWMRTSLZXNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O2S/c1-29-19(33)12-5-6-18(30-11-12)34-17-4-2-3-15(10-17)31-20(35)32-16-8-13(21(23,24)25)7-14(9-16)22(26,27)28/h2-11H,1H3,(H,29,33)(H2,31,32,35).
What are the key properties of 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide has a molecular weight of 514.45 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 127042364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).