1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

C22H31N3O2S — CID 1137790

About 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 1137790) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
• PubChem CID: 1137790
• Molecular Formula: C22H31N3O2S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.21
• IUPAC Name: 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
• SMILES: COc1ccc2[nH]c(=O)c(CN(C(=S)NCC(C)C)C3CCCCC3)cc2c1
• InChI: InChI=1S/C22H31N3O2S/c1-15(2)13-23-22(28)25(18-7-5-4-6-8-18)14-17-11-16-12-19(27-3)9-10-20(16)24-21(17)26/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,23,28)(H,24,26)
• InChIKey: UDNKKDRDCPDDAS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	4.20
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?

The IUPAC name of 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (CID 1137790) is 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.

What is the SMILES notation for 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?

The canonical SMILES for 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is COc1ccc2[nH]c(=O)c(CN(C(=S)NCC(C)C)C3CCCCC3)cc2c1.

What is the InChIKey of 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?

The InChIKey is UDNKKDRDCPDDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-15(2)13-23-22(28)25(18-7-5-4-6-8-18)14-17-11-16-12-19(27-3)9-10-20(16)24-21(17)26/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,23,28)(H,24,26).

What are the key properties of 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?

1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 401.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 1137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).