3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C24H36N4O3S2 — CID 93148241

About 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 93148241) has the molecular formula C24H36N4O3S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
• PubChem CID: 93148241
• Molecular Formula: C24H36N4O3S2
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.22
• IUPAC Name: 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
• SMILES: CCNC(=S)N(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C[C@H]1CCCO1
• InChI: InChI=1S/C24H36N4O3S2/c1-5-25-23(32)27(16-22-10-7-11-31-22)15-21-13-26-24(28(21)14-18(2)3)33(29,30)17-20-9-6-8-19(4)12-20/h6,8-9,12-13,18,22H,5,7,10-11,14-17H2,1-4H3,(H,25,32)/t22-/m1/s1
• InChIKey: UPPOHZHKMZJALW-JOCHJYFZSA-N
• XLogP: 3.70
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?

The IUPAC name of 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 93148241) is 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

What is the SMILES notation for 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?

The canonical SMILES for 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is CCNC(=S)N(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C[C@H]1CCCO1.

What is the InChIKey of 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?

The InChIKey is UPPOHZHKMZJALW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H36N4O3S2/c1-5-25-23(32)27(16-22-10-7-11-31-22)15-21-13-26-24(28(21)14-18(2)3)33(29,30)17-20-9-6-8-19(4)12-20/h6,8-9,12-13,18,22H,5,7,10-11,14-17H2,1-4H3,(H,25,32)/t22-/m1/s1.

What are the key properties of 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?

3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 492.71 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 93148241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).