1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea

C25H36N4O2S — CID 3171167

About 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3171167) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
• PubChem CID: 3171167
• Molecular Formula: C25H36N4O2S
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.26
• IUPAC Name: 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
• SMILES: Cc1ccc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C25H36N4O2S/c1-18-8-9-20-16-21(24(30)27-23(20)19(18)2)17-29(22-6-3-4-7-22)25(32)26-10-5-11-28-12-14-31-15-13-28/h8-9,16,22H,3-7,10-15,17H2,1-2H3,(H,26,32)(H,27,30)
• InChIKey: CZSCWUJCGDSCQV-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?

The IUPAC name of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 3171167) is 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea.

What is the SMILES notation for 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?

The canonical SMILES for 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)c(=O)[nH]c2c1C.

What is the InChIKey of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?

The InChIKey is CZSCWUJCGDSCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-18-8-9-20-16-21(24(30)27-23(20)19(18)2)17-29(22-6-3-4-7-22)25(32)26-10-5-11-28-12-14-31-15-13-28/h8-9,16,22H,3-7,10-15,17H2,1-2H3,(H,26,32)(H,27,30).

What are the key properties of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?

1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 456.66 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3171167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).