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

C23H33ClN4O3S2 — CID 93147414

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

1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 93147414) has the molecular formula C23H33ClN4O3S2 and a molecular weight of 513.13 g/mol. Its IUPAC name is 1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
• PubChem CID: 93147414
• Molecular Formula: C23H33ClN4O3S2
• Molecular Weight: 513.13 g/mol
• Exact Mass: 512.17
• IUPAC Name: 1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
• SMILES: CCNC(=S)N(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1CC(C)C)C[C@H]1CCCO1
• InChI: InChI=1S/C23H33ClN4O3S2/c1-4-25-22(32)27(15-21-9-6-10-31-21)14-20-12-26-23(28(20)13-17(2)3)33(29,30)16-18-7-5-8-19(24)11-18/h5,7-8,11-12,17,21H,4,6,9-10,13-16H2,1-3H3,(H,25,32)/t21-/m1/s1
• InChIKey: YHIBIEPAJMNNHQ-OAQYLSRUSA-N
• XLogP: 4.04
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.13
LogP ≤ 5	4.04
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 1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea?

The IUPAC name of 1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 93147414) is 1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

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

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

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

The InChIKey is YHIBIEPAJMNNHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H33ClN4O3S2/c1-4-25-22(32)27(15-21-9-6-10-31-21)14-20-12-26-23(28(20)13-17(2)3)33(29,30)16-18-7-5-8-19(24)11-18/h5,7-8,11-12,17,21H,4,6,9-10,13-16H2,1-3H3,(H,25,32)/t21-/m1/s1.

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

1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 513.13 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 93147414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).