1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea

C26H31N3O2S — CID 1136730

About 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea

1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 1136730) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• PubChem CID: 1136730
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCCC2)cc1
• InChI: InChI=1S/C26H31N3O2S/c1-17-9-10-18(2)24-23(17)15-19(25(30)28-24)16-29(21-7-5-4-6-8-21)26(32)27-20-11-13-22(31-3)14-12-20/h9-15,21H,4-8,16H2,1-3H3,(H,27,32)(H,28,30)
• InChIKey: PQYUMPVERURFPU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (CID 1136730) is 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

What is the SMILES notation for 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea?

The canonical SMILES for 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCCC2)cc1.

What is the InChIKey of 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea?

The InChIKey is PQYUMPVERURFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-17-9-10-18(2)24-23(17)15-19(25(30)28-24)16-29(21-7-5-4-6-8-21)26(32)27-20-11-13-22(31-3)14-12-20/h9-15,21H,4-8,16H2,1-3H3,(H,27,32)(H,28,30).

What are the key properties of 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea?

1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 449.62 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 1136730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).