1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea

C31H42N6S — CID 46247988

About 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea (PubChem CID 46247988) has the molecular formula C31H42N6S and a molecular weight of 530.79 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
• PubChem CID: 46247988
• Molecular Formula: C31H42N6S
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.32
• IUPAC Name: 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
• SMILES: CCN1CCN(c2cc(C)c3cc(NC(=S)NCC4CCN(Cc5cccc(C)c5)CC4)ccc3n2)CC1
• InChI: InChI=1S/C31H42N6S/c1-4-35-14-16-37(17-15-35)30-19-24(3)28-20-27(8-9-29(28)34-30)33-31(38)32-21-25-10-12-36(13-11-25)22-26-7-5-6-23(2)18-26/h5-9,18-20,25H,4,10-17,21-22H2,1-3H3,(H2,32,33,38)
• InChIKey: FYRVCCOWZIOWDV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 46.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?

The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea (CID 46247988) is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea.

What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?

The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea is CCN1CCN(c2cc(C)c3cc(NC(=S)NCC4CCN(Cc5cccc(C)c5)CC4)ccc3n2)CC1.

What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?

The InChIKey is FYRVCCOWZIOWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6S/c1-4-35-14-16-37(17-15-35)30-19-24(3)28-20-27(8-9-29(28)34-30)33-31(38)32-21-25-10-12-36(13-11-25)22-26-7-5-6-23(2)18-26/h5-9,18-20,25H,4,10-17,21-22H2,1-3H3,(H2,32,33,38).

What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea?

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea has a molecular weight of 530.79 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea is sourced from PubChem (CID 46247988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).