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

C24H22Cl4N6S — CID 19405462

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

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19405462) has the molecular formula C24H22Cl4N6S and a molecular weight of 568.36 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
• PubChem CID: 19405462
• Molecular Formula: C24H22Cl4N6S
• Molecular Weight: 568.36 g/mol
• Exact Mass: 566.04
• IUPAC Name: 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
• SMILES: Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C24H22Cl4N6S/c1-13-9-22(32-33(13)12-17-18(25)5-4-6-19(17)26)29-24(35)30-23-14(2)31-34(15(23)3)11-16-7-8-20(27)21(28)10-16/h4-10H,11-12H2,1-3H3,(H2,29,30,32,35)
• InChIKey: ABIDXQWNJLPQAT-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.36
LogP ≤ 5	7.52
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19405462) is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1.

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

The InChIKey is ABIDXQWNJLPQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl4N6S/c1-13-9-22(32-33(13)12-17-18(25)5-4-6-19(17)26)29-24(35)30-23-14(2)31-34(15(23)3)11-16-7-8-20(27)21(28)10-16/h4-10H,11-12H2,1-3H3,(H2,29,30,32,35).

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

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 568.36 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19405462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).