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

C17H18ClFN6S — CID 19326894

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

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19326894) has the molecular formula C17H18ClFN6S and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
• PubChem CID: 19326894
• Molecular Formula: C17H18ClFN6S
• Molecular Weight: 392.89 g/mol
• Exact Mass: 392.10
• IUPAC Name: 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
• SMILES: Cc1cc(CNC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n(C)n1
• InChI: InChI=1S/C17H18ClFN6S/c1-11-8-12(24(2)22-11)9-20-17(26)21-16-6-7-25(23-16)10-13-14(18)4-3-5-15(13)19/h3-8H,9-10H2,1-2H3,(H2,20,21,23,26)
• InChIKey: LRSPACKYCUZZLL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.89
LogP ≤ 5	3.25
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]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 19326894) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea.

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

The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1cc(CNC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n(C)n1.

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

The InChIKey is LRSPACKYCUZZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6S/c1-11-8-12(24(2)22-11)9-20-17(26)21-16-6-7-25(23-16)10-13-14(18)4-3-5-15(13)19/h3-8H,9-10H2,1-2H3,(H2,20,21,23,26).

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

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 392.89 g/mol, XLogP of 3.25, 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]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19326894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).