1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea

C22H20Cl2N6S — CID 19395047

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

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19395047) has the molecular formula C22H20Cl2N6S and a molecular weight of 471.42 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19395047
• Molecular Formula: C22H20Cl2N6S
• Molecular Weight: 471.42 g/mol
• Exact Mass: 470.08
• IUPAC Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Cc1ccccc1Cn1ccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)n1
• InChI: InChI=1S/C22H20Cl2N6S/c1-15-4-2-3-5-16(15)12-29-9-8-21(28-29)27-22(31)26-19-11-25-30(14-19)13-17-6-7-18(23)10-20(17)24/h2-11,14H,12-13H2,1H3,(H2,26,27,28,31)
• InChIKey: OUEVNUADQGJIEV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.42
LogP ≤ 5	5.60
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-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19395047) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is Cc1ccccc1Cn1ccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)n1.

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

The InChIKey is OUEVNUADQGJIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6S/c1-15-4-2-3-5-16(15)12-29-9-8-21(28-29)27-22(31)26-19-11-25-30(14-19)13-17-6-7-18(23)10-20(17)24/h2-11,14H,12-13H2,1H3,(H2,26,27,28,31).

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

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 471.42 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19395047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).