1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C30H30N6S — CID 40779479

About 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 40779479) has the molecular formula C30H30N6S and a molecular weight of 506.68 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 40779479
• Molecular Formula: C30H30N6S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.23
• IUPAC Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1
• InChI: InChI=1S/C30H30N6S/c1-35-29(16-28(34-35)24-10-9-21-6-2-3-7-22(21)14-24)27-19-36-12-11-23(27)15-26(36)18-32-30(37)33-25-8-4-5-20(13-25)17-31/h2-10,13-14,16,23,26-27H,11-12,15,18-19H2,1H3,(H2,32,33,37)/t23-,26+,27-/m0/s1
• InChIKey: YTFKMAPWVMUDSR-RNJDCESWSA-N
• XLogP: 5.28
• TPSA: 68.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 40779479) is 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The canonical SMILES for 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1.

What is the InChIKey of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The InChIKey is YTFKMAPWVMUDSR-RNJDCESWSA-N. The full InChI is InChI=1S/C30H30N6S/c1-35-29(16-28(34-35)24-10-9-21-6-2-3-7-22(21)14-24)27-19-36-12-11-23(27)15-26(36)18-32-30(37)33-25-8-4-5-20(13-25)17-31/h2-10,13-14,16,23,26-27H,11-12,15,18-19H2,1H3,(H2,32,33,37)/t23-,26+,27-/m0/s1.

What are the key properties of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 506.68 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 40779479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).