1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea

C22H28N8O2S2 — CID 51621883

About 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea

1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea (PubChem CID 51621883) has the molecular formula C22H28N8O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
• PubChem CID: 51621883
• Molecular Formula: C22H28N8O2S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
• SMILES: Cc1ccc(C)c(NC(=S)NNC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)c1
• InChI: InChI=1S/C22H28N8O2S2/c1-14-6-7-15(2)18(11-14)23-21(33)26-24-19(31)13-34-22-27-25-20(17-8-9-29(3)28-17)30(22)12-16-5-4-10-32-16/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,24,31)(H2,23,26,33)/t16-/m1/s1
• InChIKey: DXEHZIMBYGWWAQ-MRXNPFEDSA-N
• XLogP: 2.58
• TPSA: 110.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?

The IUPAC name of 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea (CID 51621883) is 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?

The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)c1.

What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?

The InChIKey is DXEHZIMBYGWWAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N8O2S2/c1-14-6-7-15(2)18(11-14)23-21(33)26-24-19(31)13-34-22-27-25-20(17-8-9-29(3)28-17)30(22)12-16-5-4-10-32-16/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,24,31)(H2,23,26,33)/t16-/m1/s1.

What are the key properties of 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?

1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea has a molecular weight of 500.65 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 51621883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).