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

C23H18ClF3N4O2S — CID 71451389

IUPAC4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide
SMILESO=C(NC1CC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H18ClF3N4O2S/c24-19-7-6-15(11-18(19)23(25,26)27)31-22(34)30-14-2-1-3-16(10-14)33-17-8-9-28-20(12-17)21(32)29-13-4-5-13/h1-3,6-13H,4-5H2,(H,29,32)(H2,30,31,34)
InChIKeyMUZIEJIUKFJJCJ-UHFFFAOYSA-N
MW506.94 g/mol
LogP6.25
Rot. Bonds6

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

4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide (PubChem CID 71451389) has the molecular formula C23H18ClF3N4O2S and a molecular weight of 506.94 g/mol. Its IUPAC name is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide
PubChem CID71451389
Molecular FormulaC23H18ClF3N4O2S
Molecular Weight506.94 g/mol
Exact Mass506.08
IUPAC Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide
SMILESO=C(NC1CC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H18ClF3N4O2S/c24-19-7-6-15(11-18(19)23(25,26)27)31-22(34)30-14-2-1-3-16(10-14)33-17-8-9-28-20(12-17)21(32)29-13-4-5-13/h1-3,6-13H,4-5H2,(H,29,32)(H2,30,31,34)
InChIKeyMUZIEJIUKFJJCJ-UHFFFAOYSA-N
XLogP6.25
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 56.25
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-cyclopropylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide (CID 71451389) is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide is O=C(NC1CC1)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-cyclopropylpyridine-2-carboxamide?
The InChIKey is MUZIEJIUKFJJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S/c24-19-7-6-15(11-18(19)23(25,26)27)31-22(34)30-14-2-1-3-16(10-14)33-17-8-9-28-20(12-17)21(32)29-13-4-5-13/h1-3,6-13H,4-5H2,(H,29,32)(H2,30,31,34).
What are the key properties of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide?
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide has a molecular weight of 506.94 g/mol, XLogP of 6.25, 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-cyclopropylpyridine-2-carboxamide is sourced from PubChem (CID 71451389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).