1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea

C24H35N3O2S — CID 3177033

About 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea

1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 3177033) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
• PubChem CID: 3177033
• Molecular Formula: C24H35N3O2S
• Molecular Weight: 429.63 g/mol
• Exact Mass: 429.24
• IUPAC Name: 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
• SMILES: CCOCCCNC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C24H35N3O2S/c1-4-29-12-8-11-25-24(30)27(20-9-6-5-7-10-20)16-19-15-21-18(3)13-17(2)14-22(21)26-23(19)28/h13-15,20H,4-12,16H2,1-3H3,(H,25,30)(H,26,28)
• InChIKey: YYFBWDAULMDBCY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

The IUPAC name of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (CID 3177033) is 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.

What is the SMILES notation for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

The canonical SMILES for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

The InChIKey is YYFBWDAULMDBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-4-29-12-8-11-25-24(30)27(20-9-6-5-7-10-20)16-19-15-21-18(3)13-17(2)14-22(21)26-23(19)28/h13-15,20H,4-12,16H2,1-3H3,(H,25,30)(H,26,28).

What are the key properties of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 429.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 3177033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).