1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

C27H37N5OS — CID 134832944

About 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (PubChem CID 134832944) has the molecular formula C27H37N5OS and a molecular weight of 479.69 g/mol. Its IUPAC name is 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
• PubChem CID: 134832944
• Molecular Formula: C27H37N5OS
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.27
• IUPAC Name: 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
• SMILES: C=CC1CN2CCC1C[C@@H]2[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C27H37N5OS/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(34)30-24-7-5-4-6-22(24)28)20-10-12-29-23-9-8-19(33-2)15-21(20)23/h3,8-10,12,15,17-18,22,24-26H,1,4-7,11,13-14,16,28H2,2H3,(H2,30,31,34)/t17?,18?,22-,24-,25+,26-/m0/s1
• InChIKey: NFEJIKCPWWZIFG-GFBJMTNASA-N
• XLogP: 3.91
• TPSA: 75.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

The IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (CID 134832944) is 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.

What is the SMILES notation for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

The canonical SMILES for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is C=CC1CN2CCC1C[C@@H]2[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

The InChIKey is NFEJIKCPWWZIFG-GFBJMTNASA-N. The full InChI is InChI=1S/C27H37N5OS/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(34)30-24-7-5-4-6-22(24)28)20-10-12-29-23-9-8-19(33-2)15-21(20)23/h3,8-10,12,15,17-18,22,24-26H,1,4-7,11,13-14,16,28H2,2H3,(H2,30,31,34)/t17?,18?,22-,24-,25+,26-/m0/s1.

What are the key properties of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea has a molecular weight of 479.69 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 134832944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).