N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide

C23H28BrN3O2S — CID 171979203

About N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide

N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide (PubChem CID 171979203) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide.

Molecular Properties

• Compound Name: N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
• PubChem CID: 171979203
• Molecular Formula: C23H28BrN3O2S
• Molecular Weight: 490.47 g/mol
• Exact Mass: 489.11
• IUPAC Name: N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
• SMILES: CCC(C)/C(C)=N/NC(=O)C(CSCc1ccccc1)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C23H28BrN3O2S/c1-4-16(2)17(3)26-27-23(29)21(15-30-14-18-10-6-5-7-11-18)25-22(28)19-12-8-9-13-20(19)24/h5-13,16,21H,4,14-15H2,1-3H3,(H,25,28)(H,27,29)/b26-17+
• InChIKey: KISKWNQHVIXOJD-YZSQISJMSA-N
• XLogP: 5.02
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?

The IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide (CID 171979203) is N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide.

What is the SMILES notation for N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?

The canonical SMILES for N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide is CCC(C)/C(C)=N/NC(=O)C(CSCc1ccccc1)NC(=O)c1ccccc1Br.

What is the InChIKey of N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?

The InChIKey is KISKWNQHVIXOJD-YZSQISJMSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-4-16(2)17(3)26-27-23(29)21(15-30-14-18-10-6-5-7-11-18)25-22(28)19-12-8-9-13-20(19)24/h5-13,16,21H,4,14-15H2,1-3H3,(H,25,28)(H,27,29)/b26-17+.

What are the key properties of N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?

N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide has a molecular weight of 490.47 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide is sourced from PubChem (CID 171979203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).