3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C26H24BrN3O2S2 — CID 17352247

About 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17352247) has the molecular formula C26H24BrN3O2S2 and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
• PubChem CID: 17352247
• Molecular Formula: C26H24BrN3O2S2
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.05
• IUPAC Name: 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)c(Br)c4)cc3)sc2c1
• InChI: InChI=1S/C26H24BrN3O2S2/c1-15(2)14-32-22-11-7-18(13-20(22)27)24(31)30-26(33)28-19-8-5-17(6-9-19)25-29-21-10-4-16(3)12-23(21)34-25/h4-13,15H,14H2,1-3H3,(H2,28,30,31,33)
• InChIKey: RYQHYKGIVYYEPB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The IUPAC name of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17352247) is 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The canonical SMILES for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)c(Br)c4)cc3)sc2c1.

What is the InChIKey of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The InChIKey is RYQHYKGIVYYEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2S2/c1-15(2)14-32-22-11-7-18(13-20(22)27)24(31)30-26(33)28-19-8-5-17(6-9-19)25-29-21-10-4-16(3)12-23(21)34-25/h4-13,15H,14H2,1-3H3,(H2,28,30,31,33).

What are the key properties of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 554.54 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).