1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea

C23H23ClN6OS — CID 19344804

About 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea (PubChem CID 19344804) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19344804
• Molecular Formula: C23H23ClN6OS
• Molecular Weight: 467.00 g/mol
• Exact Mass: 466.13
• IUPAC Name: 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
• SMILES: CCc1ccc(OCn2cc(NC(=S)Nc3cnn(Cc4cccc(Cl)c4)c3)cn2)cc1
• InChI: InChI=1S/C23H23ClN6OS/c1-2-17-6-8-22(9-7-17)31-16-30-15-21(12-26-30)28-23(32)27-20-11-25-29(14-20)13-18-4-3-5-19(24)10-18/h3-12,14-15H,2,13,16H2,1H3,(H2,27,28,32)
• InChIKey: ZEAUQPBJBIAHLV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 68.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.00
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea (CID 19344804) is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea is CCc1ccc(OCn2cc(NC(=S)Nc3cnn(Cc4cccc(Cl)c4)c3)cn2)cc1.

What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?

The InChIKey is ZEAUQPBJBIAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-2-17-6-8-22(9-7-17)31-16-30-15-21(12-26-30)28-23(32)27-20-11-25-29(14-20)13-18-4-3-5-19(24)10-18/h3-12,14-15H,2,13,16H2,1H3,(H2,27,28,32).

What are the key properties of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea?

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea has a molecular weight of 467.00 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).