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

C21H22BrN3OS2 — CID 26020263

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

2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide (PubChem CID 26020263) has the molecular formula C21H22BrN3OS2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
• PubChem CID: 26020263
• Molecular Formula: C21H22BrN3OS2
• Molecular Weight: 476.47 g/mol
• Exact Mass: 475.04
• IUPAC Name: 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C#N)C1
• InChI: InChI=1S/C21H22BrN3OS2/c1-21(2,3)12-8-9-13-15(11-23)19(28-17(13)10-12)25-20(27)24-18(26)14-6-4-5-7-16(14)22/h4-7,12H,8-10H2,1-3H3,(H2,24,25,26,27)/t12-/m1/s1
• InChIKey: FTMNEDFEESSFMN-GFCCVEGCSA-N
• XLogP: 5.66
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	5.66
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 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?

The IUPAC name of 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide (CID 26020263) is 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C#N)C1.

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

The InChIKey is FTMNEDFEESSFMN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22BrN3OS2/c1-21(2,3)12-8-9-13-15(11-23)19(28-17(13)10-12)25-20(27)24-18(26)14-6-4-5-7-16(14)22/h4-7,12H,8-10H2,1-3H3,(H2,24,25,26,27)/t12-/m1/s1.

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

2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide has a molecular weight of 476.47 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 26020263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).