3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

C27H33N3O2S — CID 1141207

About 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 1141207) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
• PubChem CID: 1141207
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
• SMILES: COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NC2CCCCC2)cc1
• InChI: InChI=1S/C27H33N3O2S/c1-18-13-19(2)24-15-21(26(31)29-25(24)14-18)17-30(16-20-9-11-23(32-3)12-10-20)27(33)28-22-7-5-4-6-8-22/h9-15,22H,4-8,16-17H2,1-3H3,(H,28,33)(H,29,31)
• InChIKey: CMFFNAGTKIOUFO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	5.36
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 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?

The IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (CID 1141207) is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

What is the SMILES notation for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?

The canonical SMILES for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NC2CCCCC2)cc1.

What is the InChIKey of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?

The InChIKey is CMFFNAGTKIOUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-18-13-19(2)24-15-21(26(31)29-25(24)14-18)17-30(16-20-9-11-23(32-3)12-10-20)27(33)28-22-7-5-4-6-8-22/h9-15,22H,4-8,16-17H2,1-3H3,(H,28,33)(H,29,31).

What are the key properties of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 463.65 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1141207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).