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

C21H16Cl4N6S — CID 19403280

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

1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19403280) has the molecular formula C21H16Cl4N6S and a molecular weight of 526.28 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19403280
• Molecular Formula: C21H16Cl4N6S
• Molecular Weight: 526.28 g/mol
• Exact Mass: 523.99
• IUPAC Name: 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: S=C(Nc1cnn(Cc2cccc(Cl)c2)c1)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl
• InChI: InChI=1S/C21H16Cl4N6S/c22-14-4-1-3-13(7-14)9-30-10-15(8-26-30)27-21(32)28-20-19(25)12-31(29-20)11-16-17(23)5-2-6-18(16)24/h1-8,10,12H,9,11H2,(H2,27,28,29,32)
• InChIKey: HUZJEFTVHCJNJD-UHFFFAOYSA-N
• XLogP: 6.60
• 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	526.28
LogP ≤ 5	6.60
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-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19403280) is 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea is S=C(Nc1cnn(Cc2cccc(Cl)c2)c1)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl.

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

The InChIKey is HUZJEFTVHCJNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4N6S/c22-14-4-1-3-13(7-14)9-30-10-15(8-26-30)27-21(32)28-20-19(25)12-31(29-20)11-16-17(23)5-2-6-18(16)24/h1-8,10,12H,9,11H2,(H2,27,28,29,32).

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

1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 526.28 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19403280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).