5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide

C22H18F3N3O3S2 — CID 25263113

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide (PubChem CID 25263113) has the molecular formula C22H18F3N3O3S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide.

Molecular Properties

• Compound Name: 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide
• PubChem CID: 25263113
• Molecular Formula: C22H18F3N3O3S2
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.07
• IUPAC Name: 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide
• SMILES: COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=S)s3)c2cc1OC
• InChI: InChI=1S/C22H18F3N3O3S2/c1-29-16-7-14-15(8-17(16)30-2)28(11-27-14)19-9-18(20(33-19)21(26)32)31-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H2,26,32)
• InChIKey: ILMBJKKVPWRVCZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide?

The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide (CID 25263113) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide.

What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide?

The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide is COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=S)s3)c2cc1OC.

What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide?

The InChIKey is ILMBJKKVPWRVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S2/c1-29-16-7-14-15(8-17(16)30-2)28(11-27-14)19-9-18(20(33-19)21(26)32)31-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H2,26,32).

What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide?

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide has a molecular weight of 493.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbothioamide is sourced from PubChem (CID 25263113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).