3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide

C26H23Br2N3O3S — CID 4631567

About 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 4631567) has the molecular formula C26H23Br2N3O3S and a molecular weight of 617.36 g/mol. Its IUPAC name is 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 4631567
• Molecular Formula: C26H23Br2N3O3S
• Molecular Weight: 617.36 g/mol
• Exact Mass: 614.98
• IUPAC Name: 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Br)cc(Br)c4OC)cc3)nc2c1
• InChI: InChI=1S/C26H23Br2N3O3S/c1-4-14(2)16-7-10-22-21(11-16)30-25(34-22)15-5-8-18(9-6-15)29-26(35)31-24(32)19-12-17(27)13-20(28)23(19)33-3/h5-14H,4H2,1-3H3,(H2,29,31,32,35)
• InChIKey: XAMAHGOUFWUIAH-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.36
LogP ≤ 5	7.67
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 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 4631567) is 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

What is the SMILES notation for 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

The canonical SMILES for 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(Br)cc(Br)c4OC)cc3)nc2c1.

What is the InChIKey of 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

The InChIKey is XAMAHGOUFWUIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br2N3O3S/c1-4-14(2)16-7-10-22-21(11-16)30-25(34-22)15-5-8-18(9-6-15)29-26(35)31-24(32)19-12-17(27)13-20(28)23(19)33-3/h5-14H,4H2,1-3H3,(H2,29,31,32,35).

What are the key properties of 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?

3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 617.36 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 4631567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).