N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide

C23H18ClN3O2S — CID 2278771

About N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide

N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 2278771) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
• PubChem CID: 2278771
• Molecular Formula: C23H18ClN3O2S
• Molecular Weight: 435.94 g/mol
• Exact Mass: 435.08
• IUPAC Name: N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1
• InChI: InChI=1S/C23H18ClN3O2S/c1-13-3-6-15(7-4-13)21(28)27-23(30)25-16-8-9-18(24)17(12-16)22-26-19-10-5-14(2)11-20(19)29-22/h3-12H,1-2H3,(H2,25,27,28,30)
• InChIKey: YPPJAJRPJAVIFD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.94
LogP ≤ 5	5.89
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 N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?

The IUPAC name of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide (CID 2278771) is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide.

What is the SMILES notation for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?

The canonical SMILES for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1.

What is the InChIKey of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?

The InChIKey is YPPJAJRPJAVIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-13-3-6-15(7-4-13)21(28)27-23(30)25-16-8-9-18(24)17(12-16)22-26-19-10-5-14(2)11-20(19)29-22/h3-12H,1-2H3,(H2,25,27,28,30).

What are the key properties of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?

N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 435.94 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 2278771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).