1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea

C25H22N4O3S3 — CID 118715438

About 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea

1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea (PubChem CID 118715438) has the molecular formula C25H22N4O3S3 and a molecular weight of 522.68 g/mol. Its IUPAC name is 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea
• PubChem CID: 118715438
• Molecular Formula: C25H22N4O3S3
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.09
• IUPAC Name: 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3cccs3)cc2)cc1
• InChI: InChI=1S/C25H22N4O3S3/c1-17-6-8-18(9-7-17)26-25(30)28-35(31,32)20-12-10-19(11-13-20)29-22(24-5-3-15-34-24)16-21(27-29)23-4-2-14-33-23/h2-15,22H,16H2,1H3,(H2,26,28,30)
• InChIKey: MBAIZCVCYSZBMG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea?

The IUPAC name of 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea (CID 118715438) is 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3cccs3)cc2)cc1.

What is the InChIKey of 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea?

The InChIKey is MBAIZCVCYSZBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S3/c1-17-6-8-18(9-7-17)26-25(30)28-35(31,32)20-12-10-19(11-13-20)29-22(24-5-3-15-34-24)16-21(27-29)23-4-2-14-33-23/h2-15,22H,16H2,1H3,(H2,26,28,30).

What are the key properties of 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea?

1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea has a molecular weight of 522.68 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea is sourced from PubChem (CID 118715438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).