N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide

C22H24ClN3O2S — CID 4691851

About N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 4691851) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide
• PubChem CID: 4691851
• Molecular Formula: C22H24ClN3O2S
• Molecular Weight: 429.97 g/mol
• Exact Mass: 429.13
• IUPAC Name: N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)C(C)C)c3)nc2c1
• InChI: InChI=1S/C22H24ClN3O2S/c1-5-13(4)14-7-9-19-18(10-14)24-21(28-19)15-6-8-16(23)17(11-15)25-22(29)26-20(27)12(2)3/h6-13H,5H2,1-4H3,(H2,25,26,27,29)
• InChIKey: YQSOKVMRHRGAPR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.97
LogP ≤ 5	6.13
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-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide?

The IUPAC name of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide (CID 4691851) is N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide.

What is the SMILES notation for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide?

The canonical SMILES for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)C(C)C)c3)nc2c1.

What is the InChIKey of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide?

The InChIKey is YQSOKVMRHRGAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-5-13(4)14-7-9-19-18(10-14)24-21(28-19)15-6-8-16(23)17(11-15)25-22(29)26-20(27)12(2)3/h6-13H,5H2,1-4H3,(H2,25,26,27,29).

What are the key properties of N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide?

N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 429.97 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 4691851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).