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

C18H20Cl2N6S — CID 19343060

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

1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19343060) has the molecular formula C18H20Cl2N6S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
• PubChem CID: 19343060
• Molecular Formula: C18H20Cl2N6S
• Molecular Weight: 423.37 g/mol
• Exact Mass: 422.08
• IUPAC Name: 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
• SMILES: CCn1cc(CNC(=S)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c(C)n1
• InChI: InChI=1S/C18H20Cl2N6S/c1-3-25-9-13(12(2)24-25)7-21-18(27)23-14-8-22-26(10-14)11-15-16(19)5-4-6-17(15)20/h4-6,8-10H,3,7,11H2,1-2H3,(H2,21,23,27)
• InChIKey: PCLXGZDNGBBZAI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	4.25
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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?

The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19343060) is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

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

The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c(C)n1.

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

The InChIKey is PCLXGZDNGBBZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6S/c1-3-25-9-13(12(2)24-25)7-21-18(27)23-14-8-22-26(10-14)11-15-16(19)5-4-6-17(15)20/h4-6,8-10H,3,7,11H2,1-2H3,(H2,21,23,27).

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

1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 423.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19343060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).