1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

C28H22N8OS — CID 6417766

About 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (PubChem CID 6417766) has the molecular formula C28H22N8OS and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
• PubChem CID: 6417766
• Molecular Formula: C28H22N8OS
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.16
• IUPAC Name: 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
• SMILES: N#Cc1cnn(-c2ccc(OCc3ccccc3NC(=S)Nc3ccc(-c4ccccc4)nn3)cc2)c1N
• InChI: InChI=1S/C28H22N8OS/c29-16-21-17-31-36(27(21)30)22-10-12-23(13-11-22)37-18-20-8-4-5-9-24(20)32-28(38)33-26-15-14-25(34-35-26)19-6-2-1-3-7-19/h1-15,17H,18,30H2,(H2,32,33,35,38)
• InChIKey: INUNHWJXGSJVNA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 126.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The IUPAC name of 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (CID 6417766) is 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

What is the SMILES notation for 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The canonical SMILES for 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is N#Cc1cnn(-c2ccc(OCc3ccccc3NC(=S)Nc3ccc(-c4ccccc4)nn3)cc2)c1N.

What is the InChIKey of 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

The InChIKey is INUNHWJXGSJVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8OS/c29-16-21-17-31-36(27(21)30)22-10-12-23(13-11-22)37-18-20-8-4-5-9-24(20)32-28(38)33-26-15-14-25(34-35-26)19-6-2-1-3-7-19/h1-15,17H,18,30H2,(H2,32,33,35,38).

What are the key properties of 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?

1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea has a molecular weight of 518.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is sourced from PubChem (CID 6417766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).