2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide

C25H19Cl2N3O4S — CID 4627699

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide (PubChem CID 4627699) has the molecular formula C25H19Cl2N3O4S and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
• PubChem CID: 4627699
• Molecular Formula: C25H19Cl2N3O4S
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.05
• IUPAC Name: 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
• SMILES: Cc1cc(OCC(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc(C)c1Cl
• InChI: InChI=1S/C25H19Cl2N3O4S/c1-13-9-16(10-14(2)22(13)27)34-12-21(31)29-25(35)28-20-8-7-15(11-19(20)26)30-23(32)17-5-3-4-6-18(17)24(30)33/h3-11H,12H2,1-2H3,(H2,28,29,31,35)
• InChIKey: FFFZSCASOWMIPB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide (CID 4627699) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc(C)c1Cl.

What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?

The InChIKey is FFFZSCASOWMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S/c1-13-9-16(10-14(2)22(13)27)34-12-21(31)29-25(35)28-20-8-7-15(11-19(20)26)30-23(32)17-5-3-4-6-18(17)24(30)33/h3-11H,12H2,1-2H3,(H2,28,29,31,35).

What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?

2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 528.42 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4627699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).