4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide

C25H31N3O2S2 — CID 17109914

About 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide

4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide (PubChem CID 17109914) has the molecular formula C25H31N3O2S2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
• PubChem CID: 17109914
• Molecular Formula: C25H31N3O2S2
• Molecular Weight: 469.68 g/mol
• Exact Mass: 469.19
• IUPAC Name: 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C25H31N3O2S2/c1-5-6-13-30-18-10-7-16(8-11-18)22(29)27-24(31)28-23-20(15-26)19-12-9-17(25(2,3)4)14-21(19)32-23/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3,(H2,27,28,29,31)
• InChIKey: SNFHOFARLUOJAG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.68
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?

The IUPAC name of 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide (CID 17109914) is 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide.

What is the SMILES notation for 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?

The canonical SMILES for 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cc1.

What is the InChIKey of 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?

The InChIKey is SNFHOFARLUOJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S2/c1-5-6-13-30-18-10-7-16(8-11-18)22(29)27-24(31)28-23-20(15-26)19-12-9-17(25(2,3)4)14-21(19)32-23/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3,(H2,27,28,29,31).

What are the key properties of 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?

4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide has a molecular weight of 469.68 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 17109914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).