1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

C26H31N3OS — CID 1136806

About 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 1136806) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
• PubChem CID: 1136806
• Molecular Formula: C26H31N3OS
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.22
• IUPAC Name: 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCC3)cc12
• InChI: InChI=1S/C26H31N3OS/c1-18-12-13-19(2)24-23(18)16-21(25(30)28-24)17-29(22-10-6-7-11-22)26(31)27-15-14-20-8-4-3-5-9-20/h3-5,8-9,12-13,16,22H,6-7,10-11,14-15,17H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: KCHOLFNMTFUQRK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

The IUPAC name of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (CID 1136806) is 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

What is the SMILES notation for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

The canonical SMILES for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCC3)cc12.

What is the InChIKey of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

The InChIKey is KCHOLFNMTFUQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-18-12-13-19(2)24-23(18)16-21(25(30)28-24)17-29(22-10-6-7-11-22)26(31)27-15-14-20-8-4-3-5-9-20/h3-5,8-9,12-13,16,22H,6-7,10-11,14-15,17H2,1-2H3,(H,27,31)(H,28,30).

What are the key properties of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 433.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 1136806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).