1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea

C25H19F3N4O3S — CID 122424189

About 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea (PubChem CID 122424189) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea
• PubChem CID: 122424189
• Molecular Formula: C25H19F3N4O3S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.11
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea
• SMILES: Cc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(c1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2=O
• InChI: InChI=1S/C25H19F3N4O3S/c1-14-4-3-5-15(2)21(14)30-24(36)31-29-13-16-6-11-19-20(12-16)23(34)32(22(19)33)17-7-9-18(10-8-17)35-25(26,27)28/h3-13H,1-2H3,(H2,30,31,36)/b29-13+
• InChIKey: GJBRUHJPZAHHCR-VFLNYLIXSA-N
• XLogP: 5.32
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea (CID 122424189) is 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea is Cc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(c1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2=O.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea?

The InChIKey is GJBRUHJPZAHHCR-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c1-14-4-3-5-15(2)21(14)30-24(36)31-29-13-16-6-11-19-20(12-16)23(34)32(22(19)33)17-7-9-18(10-8-17)35-25(26,27)28/h3-13H,1-2H3,(H2,30,31,36)/b29-13+.

What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea?

1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea has a molecular weight of 512.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea is sourced from PubChem (CID 122424189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).