3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C23H17Cl2N3O2S — CID 17104608

About 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 17104608) has the molecular formula C23H17Cl2N3O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 17104608
• Molecular Formula: C23H17Cl2N3O2S
• Molecular Weight: 470.38 g/mol
• Exact Mass: 469.04
• IUPAC Name: 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)c1
• InChI: InChI=1S/C23H17Cl2N3O2S/c1-12-7-13(2)9-15(8-12)22-27-19-11-16(4-6-20(19)30-22)26-23(31)28-21(29)14-3-5-17(24)18(25)10-14/h3-11H,1-2H3,(H2,26,28,29,31)
• InChIKey: CIYOQVHYRGPJJL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.38
LogP ≤ 5	6.55
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 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 17104608) is 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)c1.

What is the InChIKey of 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The InChIKey is CIYOQVHYRGPJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S/c1-12-7-13(2)9-15(8-12)22-27-19-11-16(4-6-20(19)30-22)26-23(31)28-21(29)14-3-5-17(24)18(25)10-14/h3-11H,1-2H3,(H2,26,28,29,31).

What are the key properties of 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 470.38 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17104608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).