1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

C21H16Cl3FN6S — CID 19401326

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19401326) has the molecular formula C21H16Cl3FN6S and a molecular weight of 509.83 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19401326
• Molecular Formula: C21H16Cl3FN6S
• Molecular Weight: 509.83 g/mol
• Exact Mass: 508.02
• IUPAC Name: 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Fc1ccc(Cn2ccc(NC(=S)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)n2)c(Cl)c1
• InChI: InChI=1S/C21H16Cl3FN6S/c22-16-2-1-3-17(23)15(16)12-31-9-7-20(29-31)27-21(32)26-19-6-8-30(28-19)11-13-4-5-14(25)10-18(13)24/h1-10H,11-12H2,(H2,26,27,28,29,32)
• InChIKey: VOXPYYWRCUHIKF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.83
LogP ≤ 5	6.08
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-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19401326) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1ccc(Cn2ccc(NC(=S)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)n2)c(Cl)c1.

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

The InChIKey is VOXPYYWRCUHIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3FN6S/c22-16-2-1-3-17(23)15(16)12-31-9-7-20(29-31)27-21(32)26-19-6-8-30(28-19)11-13-4-5-14(25)10-18(13)24/h1-10H,11-12H2,(H2,26,27,28,29,32).

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 509.83 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19401326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).