1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

C27H33N3OS — CID 3171469

About 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 3171469) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
• PubChem CID: 3171469
• Molecular Formula: C27H33N3OS
• Molecular Weight: 447.65 g/mol
• Exact Mass: 447.23
• IUPAC Name: 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
• SMILES: Cc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCCC3)cc2c1
• InChI: InChI=1S/C27H33N3OS/c1-19-15-20(2)25-22(16-19)17-23(26(31)29-25)18-30(24-11-7-4-8-12-24)27(32)28-14-13-21-9-5-3-6-10-21/h3,5-6,9-10,15-17,24H,4,7-8,11-14,18H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: WROOWFUOXXUCHY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.65
LogP ≤ 5	5.40
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-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

The IUPAC name of 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (CID 3171469) is 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

What is the SMILES notation for 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

The canonical SMILES for 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is Cc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCCC3)cc2c1.

What is the InChIKey of 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

The InChIKey is WROOWFUOXXUCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-19-15-20(2)25-22(16-19)17-23(26(31)29-25)18-30(24-11-7-4-8-12-24)27(32)28-14-13-21-9-5-3-6-10-21/h3,5-6,9-10,15-17,24H,4,7-8,11-14,18H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 447.65 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3171469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).