1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea

C25H38N4O3S2 — CID 93148242

About 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea

1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea (PubChem CID 93148242) has the molecular formula C25H38N4O3S2 and a molecular weight of 506.74 g/mol. Its IUPAC name is 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea.

Molecular Properties

• Compound Name: 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
• PubChem CID: 93148242
• Molecular Formula: C25H38N4O3S2
• Molecular Weight: 506.74 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
• SMILES: Cc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=S)NC(C)C)n2CC(C)C)c1
• InChI: InChI=1S/C25H38N4O3S2/c1-18(2)14-29-22(15-28(24(33)27-19(3)4)16-23-10-7-11-32-23)13-26-25(29)34(30,31)17-21-9-6-8-20(5)12-21/h6,8-9,12-13,18-19,23H,7,10-11,14-17H2,1-5H3,(H,27,33)/t23-/m0/s1
• InChIKey: GTGDZTZSNOTIBY-QHCPKHFHSA-N
• XLogP: 4.09
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.74
LogP ≤ 5	4.09
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-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea?

The IUPAC name of 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea (CID 93148242) is 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea.

What is the SMILES notation for 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea?

The canonical SMILES for 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea is Cc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=S)NC(C)C)n2CC(C)C)c1.

What is the InChIKey of 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea?

The InChIKey is GTGDZTZSNOTIBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H38N4O3S2/c1-18(2)14-29-22(15-28(24(33)27-19(3)4)16-23-10-7-11-32-23)13-26-25(29)34(30,31)17-21-9-6-8-20(5)12-21/h6,8-9,12-13,18-19,23H,7,10-11,14-17H2,1-5H3,(H,27,33)/t23-/m0/s1.

What are the key properties of 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea?

1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea has a molecular weight of 506.74 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 93148242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).