N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide

C24H22ClF3N4OS2 — CID 174656264

IUPACN-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(NC1CCC(c2cc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cs2)CC1)c1ccccn1
InChIInChI=1S/C24H22ClF3N4OS2/c25-19-9-8-16(11-18(19)24(26,27)28)31-23(34)32-17-12-21(35-13-17)14-4-6-15(7-5-14)30-22(33)20-3-1-2-10-29-20/h1-3,8-15H,4-7H2,(H,30,33)(H2,31,32,34)
InChIKeyVBDVLOIZZYDHNL-UHFFFAOYSA-N
MW539.05 g/mol
LogP7.08
Rot. Bonds5

About N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide

N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 174656264) has the molecular formula C24H22ClF3N4OS2 and a molecular weight of 539.05 g/mol. Its IUPAC name is N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide
PubChem CID174656264
Molecular FormulaC24H22ClF3N4OS2
Molecular Weight539.05 g/mol
Exact Mass538.09
IUPAC NameN-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(NC1CCC(c2cc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cs2)CC1)c1ccccn1
InChIInChI=1S/C24H22ClF3N4OS2/c25-19-9-8-16(11-18(19)24(26,27)28)31-23(34)32-17-12-21(35-13-17)14-4-6-15(7-5-14)30-22(33)20-3-1-2-10-29-20/h1-3,8-15H,4-7H2,(H,30,33)(H2,31,32,34)
InChIKeyVBDVLOIZZYDHNL-UHFFFAOYSA-N
XLogP7.08
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(trifluoromethylcarbamothioylamino)thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide
CID 174667925
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide
CID 71456721
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078576
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
N-[4-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
CID 167956409
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
N-[(1R,3S)-3-[2-chloro-5-(trifluoromethyl)phenyl]cyclohexyl]pyridine-2-carboxamide
CID 162613904
6-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopropylpyrimidine-4-carboxamide
CID 109339391
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide
CID 71482620
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-cyclohexyloxamide
CID 108504354
6-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopentylpyrimidine-4-carboxamide
CID 109341546

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide (CID 174656264) is N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide is O=C(NC1CCC(c2cc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cs2)CC1)c1ccccn1.
What is the InChIKey of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is VBDVLOIZZYDHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4OS2/c25-19-9-8-16(11-18(19)24(26,27)28)31-23(34)32-17-12-21(35-13-17)14-4-6-15(7-5-14)30-22(33)20-3-1-2-10-29-20/h1-3,8-15H,4-7H2,(H,30,33)(H2,31,32,34).
What are the key properties of N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide?
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 539.05 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 174656264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).