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

C26H31N3OS — CID 3169358

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

1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3169358) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3169358
• Molecular Formula: C26H31N3OS
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.22
• IUPAC Name: 1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NC3CCCCC3)cc12
• InChI: InChI=1S/C26H31N3OS/c1-18-13-14-19(2)24-23(18)15-21(25(30)28-24)17-29(16-20-9-5-3-6-10-20)26(31)27-22-11-7-4-8-12-22/h3,5-6,9-10,13-15,22H,4,7-8,11-12,16-17H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: RKENRMOLSXOOOY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	5.35
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-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3169358) is 1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

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

The canonical SMILES for 1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NC3CCCCC3)cc12.

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

The InChIKey is RKENRMOLSXOOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-18-13-14-19(2)24-23(18)15-21(25(30)28-24)17-29(16-20-9-5-3-6-10-20)26(31)27-22-11-7-4-8-12-22/h3,5-6,9-10,13-15,22H,4,7-8,11-12,16-17H2,1-2H3,(H,27,31)(H,28,30).

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

1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 433.62 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3169358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).