N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide

C23H19F3N4OS2 — CID 71482620

IUPACN-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide
SMILESO=C(NC1CC1)c1cc(Sc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H19F3N4OS2/c24-23(25,26)14-2-1-3-17(12-14)30-22(32)29-16-6-8-18(9-7-16)33-19-10-11-27-20(13-19)21(31)28-15-4-5-15/h1-3,6-13,15H,4-5H2,(H,28,31)(H2,29,30,32)
InChIKeyXXHXZRDHOSPKNH-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.95
Rot. Bonds6

About N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide

N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide (PubChem CID 71482620) has the molecular formula C23H19F3N4OS2 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide
PubChem CID71482620
Molecular FormulaC23H19F3N4OS2
Molecular Weight488.56 g/mol
Exact Mass488.10
IUPAC NameN-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide
SMILESO=C(NC1CC1)c1cc(Sc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H19F3N4OS2/c24-23(25,26)14-2-1-3-17(12-14)30-22(32)29-16-6-8-18(9-7-16)33-19-10-11-27-20(13-19)21(31)28-15-4-5-15/h1-3,6-13,15H,4-5H2,(H,28,31)(H2,29,30,32)
InChIKeyXXHXZRDHOSPKNH-UHFFFAOYSA-N
XLogP5.95
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.95
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-N-cyclopentyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109080812
6-N-cyclopropyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109093945
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide
CID 71456721
6-N-cyclohexyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109095374
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
N-cyclopropyl-4-[4-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109201821
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
2-N-cyclohexyl-4-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109081616
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
N-cyclopropyl-6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxamide
CID 109110127
2-N-cyclopropyl-4-N-(3-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109078757

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide (CID 71482620) is N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide is O=C(NC1CC1)c1cc(Sc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide?
The InChIKey is XXHXZRDHOSPKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4OS2/c24-23(25,26)14-2-1-3-17(12-14)30-22(32)29-16-6-8-18(9-7-16)33-19-10-11-27-20(13-19)21(31)28-15-4-5-15/h1-3,6-13,15H,4-5H2,(H,28,31)(H2,29,30,32).
What are the key properties of N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide?
N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 71482620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).