3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea

C25H37N5O3S2 — CID 42824541

About 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 42824541) has the molecular formula C25H37N5O3S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea
• PubChem CID: 42824541
• Molecular Formula: C25H37N5O3S2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea
• SMILES: Cc1ccccc1CS(=O)(=O)c1ncc(CN(CCN2CCOCC2)C(=S)NC2CC2)n1C(C)C
• InChI: InChI=1S/C25H37N5O3S2/c1-19(2)30-23(16-26-25(30)35(31,32)18-21-7-5-4-6-20(21)3)17-29(24(34)27-22-8-9-22)11-10-28-12-14-33-15-13-28/h4-7,16,19,22H,8-15,17-18H2,1-3H3,(H,27,34)
• InChIKey: VQIPHUNMJSILOS-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea?

The IUPAC name of 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 42824541) is 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea.

What is the SMILES notation for 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea?

The canonical SMILES for 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea is Cc1ccccc1CS(=O)(=O)c1ncc(CN(CCN2CCOCC2)C(=S)NC2CC2)n1C(C)C.

What is the InChIKey of 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea?

The InChIKey is VQIPHUNMJSILOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3S2/c1-19(2)30-23(16-26-25(30)35(31,32)18-21-7-5-4-6-20(21)3)17-29(24(34)27-22-8-9-22)11-10-28-12-14-33-15-13-28/h4-7,16,19,22H,8-15,17-18H2,1-3H3,(H,27,34).

What are the key properties of 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea?

3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 519.74 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 42824541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).