1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea

C18H20ClFN6S — CID 19326731

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19326731) has the molecular formula C18H20ClFN6S and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
• PubChem CID: 19326731
• Molecular Formula: C18H20ClFN6S
• Molecular Weight: 406.92 g/mol
• Exact Mass: 406.11
• IUPAC Name: 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
• SMILES: Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)NCc1cnn(C)c1
• InChI: InChI=1S/C18H20ClFN6S/c1-11-17(23-18(27)21-7-13-8-22-25(3)9-13)12(2)26(24-11)10-14-15(19)5-4-6-16(14)20/h4-6,8-9H,7,10H2,1-3H3,(H2,21,23,27)
• InChIKey: LIEHPZIVPIJGQH-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.92
LogP ≤ 5	3.56
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-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea (CID 19326731) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea.

What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?

The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)NCc1cnn(C)c1.

What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?

The InChIKey is LIEHPZIVPIJGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6S/c1-11-17(23-18(27)21-7-13-8-22-25(3)9-13)12(2)26(24-11)10-14-15(19)5-4-6-16(14)20/h4-6,8-9H,7,10H2,1-3H3,(H2,21,23,27).

What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 406.92 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).