1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea

C25H28N6S — CID 19344278

About 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea

1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19344278) has the molecular formula C25H28N6S and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19344278
• Molecular Formula: C25H28N6S
• Molecular Weight: 444.61 g/mol
• Exact Mass: 444.21
• IUPAC Name: 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Cc1cccc(Cn2nc(C)c(NC(=S)Nc3ccn(Cc4ccccc4C)n3)c2C)c1
• InChI: InChI=1S/C25H28N6S/c1-17-8-7-10-21(14-17)15-31-20(4)24(19(3)28-31)27-25(32)26-23-12-13-30(29-23)16-22-11-6-5-9-18(22)2/h5-14H,15-16H2,1-4H3,(H2,26,27,29,32)
• InChIKey: CGZQOVHIIGJFOE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19344278) is 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is Cc1cccc(Cn2nc(C)c(NC(=S)Nc3ccn(Cc4ccccc4C)n3)c2C)c1.

What is the InChIKey of 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?

The InChIKey is CGZQOVHIIGJFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6S/c1-17-8-7-10-21(14-17)15-31-20(4)24(19(3)28-31)27-25(32)26-23-12-13-30(29-23)16-22-11-6-5-9-18(22)2/h5-14H,15-16H2,1-4H3,(H2,26,27,29,32).

What are the key properties of 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?

1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 444.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19344278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).