1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

C27H33N5S — CID 92656169

About 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (PubChem CID 92656169) has the molecular formula C27H33N5S and a molecular weight of 459.66 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
• PubChem CID: 92656169
• Molecular Formula: C27H33N5S
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
• SMILES: CCN1CCN(c2cc(C)c3cc(NC(=S)N[C@H]4CCCc5ccccc54)ccc3n2)CC1
• InChI: InChI=1S/C27H33N5S/c1-3-31-13-15-32(16-14-31)26-17-19(2)23-18-21(11-12-25(23)29-26)28-27(33)30-24-10-6-8-20-7-4-5-9-22(20)24/h4-5,7,9,11-12,17-18,24H,3,6,8,10,13-16H2,1-2H3,(H2,28,30,33)/t24-/m0/s1
• InChIKey: HBUMPMJNLBRUCT-DEOSSOPVSA-N
• XLogP: 5.05
• TPSA: 43.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	5.05
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 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?

The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (CID 92656169) is 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.

What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?

The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is CCN1CCN(c2cc(C)c3cc(NC(=S)N[C@H]4CCCc5ccccc54)ccc3n2)CC1.

What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?

The InChIKey is HBUMPMJNLBRUCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N5S/c1-3-31-13-15-32(16-14-31)26-17-19(2)23-18-21(11-12-25(23)29-26)28-27(33)30-24-10-6-8-20-7-4-5-9-22(20)24/h4-5,7,9,11-12,17-18,24H,3,6,8,10,13-16H2,1-2H3,(H2,28,30,33)/t24-/m0/s1.

What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea has a molecular weight of 459.66 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is sourced from PubChem (CID 92656169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).