4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide

C21H16ClF3N2S2 — CID 2739309

IUPAC4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2S2/c22-14-7-5-13(6-8-14)19-15-10-12-29-18(15)9-11-27(19)20(28)26-17-4-2-1-3-16(17)21(23,24)25/h1-8,10,12,19H,9,11H2,(H,26,28)
InChIKeyVMYKKFPWAXLQGM-UHFFFAOYSA-N
MW452.95 g/mol
LogP6.76
Rot. Bonds2

About 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide

4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide (PubChem CID 2739309) has the molecular formula C21H16ClF3N2S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
PubChem CID2739309
Molecular FormulaC21H16ClF3N2S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2S2/c22-14-7-5-13(6-8-14)19-15-10-12-29-18(15)9-11-27(19)20(28)26-17-4-2-1-3-16(17)21(23,24)25/h1-8,10,12,19H,9,11H2,(H,26,28)
InChIKeyVMYKKFPWAXLQGM-UHFFFAOYSA-N
XLogP6.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide (CID 2739309) is 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide is FC(F)(F)c1ccccc1NC(=S)N1CCc2sccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
The InChIKey is VMYKKFPWAXLQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2S2/c22-14-7-5-13(6-8-14)19-15-10-12-29-18(15)9-11-27(19)20(28)26-17-4-2-1-3-16(17)21(23,24)25/h1-8,10,12,19H,9,11H2,(H,26,28).
What are the key properties of 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide has a molecular weight of 452.95 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide is sourced from PubChem (CID 2739309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).