ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21F3N2O2S2 — CID 162671201

About ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 162671201) has the molecular formula C20H21F3N2O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 162671201
• Molecular Formula: C20H21F3N2O2S2
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.10
• IUPAC Name: ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=S)Nc2ccc(C(F)(F)F)cc2)sc2c1C(C)CCC2
• InChI: InChI=1S/C20H21F3N2O2S2/c1-3-27-18(26)16-15-11(2)5-4-6-14(15)29-17(16)25-19(28)24-13-9-7-12(8-10-13)20(21,22)23/h7-11H,3-6H2,1-2H3,(H2,24,25,28)
• InChIKey: CUDHVIQDQRIHEW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 162671201) is ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(C(F)(F)F)cc2)sc2c1C(C)CCC2.

What is the InChIKey of ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CUDHVIQDQRIHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S2/c1-3-27-18(26)16-15-11(2)5-4-6-14(15)29-17(16)25-19(28)24-13-9-7-12(8-10-13)20(21,22)23/h7-11H,3-6H2,1-2H3,(H2,24,25,28).

What are the key properties of ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 162671201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).