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

C20H24Cl2N6S — CID 19462765

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

1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea (PubChem CID 19462765) has the molecular formula C20H24Cl2N6S and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
• PubChem CID: 19462765
• Molecular Formula: C20H24Cl2N6S
• Molecular Weight: 451.43 g/mol
• Exact Mass: 450.12
• IUPAC Name: 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
• SMILES: CCn1ccc(C(C)NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)n1
• InChI: InChI=1S/C20H24Cl2N6S/c1-5-27-9-8-18(26-27)12(2)23-20(29)24-19-13(3)25-28(14(19)4)11-15-6-7-16(21)10-17(15)22/h6-10,12H,5,11H2,1-4H3,(H2,23,24,29)
• InChIKey: PZHASFMUDGMLOS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.43
LogP ≤ 5	5.12
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]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea?

The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea (CID 19462765) is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea.

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

The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea is CCn1ccc(C(C)NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)n1.

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

The InChIKey is PZHASFMUDGMLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6S/c1-5-27-9-8-18(26-27)12(2)23-20(29)24-19-13(3)25-28(14(19)4)11-15-6-7-16(21)10-17(15)22/h6-10,12H,5,11H2,1-4H3,(H2,23,24,29).

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

1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea has a molecular weight of 451.43 g/mol, XLogP of 5.12, 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]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 19462765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).