1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea

C24H25FN6S — CID 19343539

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

1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343539) has the molecular formula C24H25FN6S and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19343539
• Molecular Formula: C24H25FN6S
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.18
• IUPAC Name: 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1ccc(Cn2cc(NC(=S)Nc3c(C)nn(Cc4cccc(F)c4)c3C)cn2)cc1
• InChI: InChI=1S/C24H25FN6S/c1-16-7-9-19(10-8-16)13-30-15-22(12-26-30)27-24(32)28-23-17(2)29-31(18(23)3)14-20-5-4-6-21(25)11-20/h4-12,15H,13-14H2,1-3H3,(H2,27,28,32)
• InChIKey: LRSKXYGUUALBBG-UHFFFAOYSA-N
• XLogP: 5.05
• 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	448.57
LogP ≤ 5	5.05
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-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19343539) is 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccc(Cn2cc(NC(=S)Nc3c(C)nn(Cc4cccc(F)c4)c3C)cn2)cc1.

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

The InChIKey is LRSKXYGUUALBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6S/c1-16-7-9-19(10-8-16)13-30-15-22(12-26-30)27-24(32)28-23-17(2)29-31(18(23)3)14-20-5-4-6-21(25)11-20/h4-12,15H,13-14H2,1-3H3,(H2,27,28,32).

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

1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 448.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).