1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea

C26H28N4S — CID 101464009

About 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea

1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea (PubChem CID 101464009) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
• PubChem CID: 101464009
• Molecular Formula: C26H28N4S
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.20
• IUPAC Name: 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
• SMILES: C=CC1CN2CCC1C[C@H]2[C@@H](NC(=S)Nc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C26H28N4S/c1-2-18-17-30-15-13-19(18)16-24(30)25(29-26(31)28-20-8-4-3-5-9-20)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18-19,24-25H,1,13,15-17H2,(H2,28,29,31)/t18?,19?,24-,25-/m0/s1
• InChIKey: MHMLFGCRXLQNAV-UOIJDSNFSA-N
• XLogP: 5.16
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea?

The IUPAC name of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea (CID 101464009) is 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea.

What is the SMILES notation for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea?

The canonical SMILES for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=S)Nc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea?

The InChIKey is MHMLFGCRXLQNAV-UOIJDSNFSA-N. The full InChI is InChI=1S/C26H28N4S/c1-2-18-17-30-15-13-19(18)16-24(30)25(29-26(31)28-20-8-4-3-5-9-20)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18-19,24-25H,1,13,15-17H2,(H2,28,29,31)/t18?,19?,24-,25-/m0/s1.

What are the key properties of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea?

1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea has a molecular weight of 428.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea is sourced from PubChem (CID 101464009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).