1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea

C20H25FN6S — CID 19454220

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

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea (PubChem CID 19454220) has the molecular formula C20H25FN6S and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea.

Molecular Properties

• Compound Name: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
• PubChem CID: 19454220
• Molecular Formula: C20H25FN6S
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.18
• IUPAC Name: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
• SMILES: CCn1nc(C)c(CN(C)C(=S)Nc2cnn(Cc3ccc(F)cc3)c2)c1C
• InChI: InChI=1S/C20H25FN6S/c1-5-27-15(3)19(14(2)24-27)13-25(4)20(28)23-18-10-22-26(12-18)11-16-6-8-17(21)9-7-16/h6-10,12H,5,11,13H2,1-4H3,(H,23,28)
• InChIKey: IIMWULSMYJZMOM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 50.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?

The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea (CID 19454220) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea.

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

The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea is CCn1nc(C)c(CN(C)C(=S)Nc2cnn(Cc3ccc(F)cc3)c2)c1C.

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

The InChIKey is IIMWULSMYJZMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6S/c1-5-27-15(3)19(14(2)24-27)13-25(4)20(28)23-18-10-22-26(12-18)11-16-6-8-17(21)9-7-16/h6-10,12H,5,11,13H2,1-4H3,(H,23,28).

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

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea has a molecular weight of 400.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea is sourced from PubChem (CID 19454220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).