1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea

C₂₄H₁₉F₆N₅O₂S — CID 154932648

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea

1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea (PubChem CID 154932648) has the molecular formula C₂₄H₁₉F₆N₅O₂S and a molecular weight of 555.50 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea
• PubChem CID: 154932648
• Molecular Formula: C₂₄H₁₉F₆N₅O₂S
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.12
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea
• SMILES: CN(C(=S)N(c1ccc2c(=O)n(CC(F)(F)F)ncc2c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H19F6N5O2S/c1-22(2,13-36)35(21(38)33(3)16-5-4-14(10-31)19(9-16)24(28,29)30)17-6-7-18-15(8-17)11-32-34(20(18)37)12-23(25,26)27/h4-9,11,13H,12H2,1-3H3
• InChIKey: ZLRKYUIGJLNQPC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea (CID 154932648) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea.

What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea is CN(C(=S)N(c1ccc2c(=O)n(CC(F)(F)F)ncc2c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?

The InChIKey is ZLRKYUIGJLNQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N5O2S/c1-22(2,13-36)35(21(38)33(3)16-5-4-14(10-31)19(9-16)24(28,29)30)17-6-7-18-15(8-17)11-32-34(20(18)37)12-23(25,26)27/h4-9,11,13H,12H2,1-3H3.

What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?

1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea has a molecular weight of 555.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea is sourced from PubChem (CID 154932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154932648 — identifiers, structure, computed properties (public domain)

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