3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C26H31N3OS — CID 3171907

About 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3171907) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3171907
• Molecular Formula: C26H31N3OS
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.22
• IUPAC Name: 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: Cc1cc2cc(CN(C(=S)NCc3ccccc3)C3CCCCC3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C26H31N3OS/c1-18-13-21-15-22(25(30)28-24(21)14-19(18)2)17-29(23-11-7-4-8-12-23)26(31)27-16-20-9-5-3-6-10-20/h3,5-6,9-10,13-15,23H,4,7-8,11-12,16-17H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: YBUORAJAKFYPPF-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 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3171907) is 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1cc2cc(CN(C(=S)NCc3ccccc3)C3CCCCC3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

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

What are the key properties of 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

3-benzyl-1-cyclohexyl-1-[(6,7-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 3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3171907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).