N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

C28H34N4S — CID 3802814

About N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3802814) has the molecular formula C28H34N4S and a molecular weight of 458.68 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
• PubChem CID: 3802814
• Molecular Formula: C28H34N4S
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.25
• IUPAC Name: N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
• SMILES: CC(C)c1ccc(Cn2ccnc2C2CCN(C(=S)Nc3ccc4c(c3)CCC4)CC2)cc1
• InChI: InChI=1S/C28H34N4S/c1-20(2)22-8-6-21(7-9-22)19-32-17-14-29-27(32)24-12-15-31(16-13-24)28(33)30-26-11-10-23-4-3-5-25(23)18-26/h6-11,14,17-18,20,24H,3-5,12-13,15-16,19H2,1-2H3,(H,30,33)
• InChIKey: VETZZJVUEWPHBU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
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 N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (CID 3802814) is N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is CC(C)c1ccc(Cn2ccnc2C2CCN(C(=S)Nc3ccc4c(c3)CCC4)CC2)cc1.

What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

The InChIKey is VETZZJVUEWPHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4S/c1-20(2)22-8-6-21(7-9-22)19-32-17-14-29-27(32)24-12-15-31(16-13-24)28(33)30-26-11-10-23-4-3-5-25(23)18-26/h6-11,14,17-18,20,24H,3-5,12-13,15-16,19H2,1-2H3,(H,30,33).

What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 458.68 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).