4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide

C28H35ClN6S — CID 46247979

About 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide

4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide (PubChem CID 46247979) has the molecular formula C28H35ClN6S and a molecular weight of 523.15 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide
• PubChem CID: 46247979
• Molecular Formula: C28H35ClN6S
• Molecular Weight: 523.15 g/mol
• Exact Mass: 522.23
• IUPAC Name: 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide
• SMILES: CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5cc(Cl)ccc5C)CC4)ccc3n2)CC1
• InChI: InChI=1S/C28H35ClN6S/c1-4-32-9-11-34(12-10-32)27-17-21(3)24-19-23(7-8-25(24)31-27)30-28(36)35-15-13-33(14-16-35)26-18-22(29)6-5-20(26)2/h5-8,17-19H,4,9-16H2,1-3H3,(H,30,36)
• InChIKey: RAKFUIXZLQTFTQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 37.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.15
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide (CID 46247979) is 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide is CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5cc(Cl)ccc5C)CC4)ccc3n2)CC1.

What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide?

The InChIKey is RAKFUIXZLQTFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6S/c1-4-32-9-11-34(12-10-32)27-17-21(3)24-19-23(7-8-25(24)31-27)30-28(36)35-15-13-33(14-16-35)26-18-22(29)6-5-20(26)2/h5-8,17-19H,4,9-16H2,1-3H3,(H,30,36).

What are the key properties of 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide?

4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide has a molecular weight of 523.15 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 46247979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).