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

C21H15Cl2F3N2S2 — CID 2739407

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

N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide (PubChem CID 2739407) has the molecular formula C21H15Cl2F3N2S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
• PubChem CID: 2739407
• Molecular Formula: C21H15Cl2F3N2S2
• Molecular Weight: 487.40 g/mol
• Exact Mass: 486.00
• IUPAC Name: N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
• SMILES: FC(F)(F)c1ccc(C2c3ccsc3CCN2C(=S)Nc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C21H15Cl2F3N2S2/c22-14-5-6-17(16(23)11-14)27-20(29)28-9-7-18-15(8-10-30-18)19(28)12-1-3-13(4-2-12)21(24,25)26/h1-6,8,10-11,19H,7,9H2,(H,27,29)
• InChIKey: GBFGMDPTEQDAHZ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?

The IUPAC name of N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide (CID 2739407) is N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide.

What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?

The canonical SMILES for N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide is FC(F)(F)c1ccc(C2c3ccsc3CCN2C(=S)Nc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?

The InChIKey is GBFGMDPTEQDAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2S2/c22-14-5-6-17(16(23)11-14)27-20(29)28-9-7-18-15(8-10-30-18)19(28)12-1-3-13(4-2-12)21(24,25)26/h1-6,8,10-11,19H,7,9H2,(H,27,29).

What are the key properties of N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?

N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide has a molecular weight of 487.40 g/mol, XLogP of 7.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide is sourced from PubChem (CID 2739407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).