1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea

C₁₆H₁₃N₃O₂S — CID 12881181

About 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea

1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea (PubChem CID 12881181) has the molecular formula C₁₆H₁₃N₃O₂S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
• PubChem CID: 12881181
• Molecular Formula: C₁₆H₁₃N₃O₂S
• Molecular Weight: 311.37 g/mol
• Exact Mass: 311.07
• IUPAC Name: 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
• SMILES: Cc1cccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C16H13N3O2S/c1-10-5-4-6-11(9-10)17-16(22)18-19-14(20)12-7-2-3-8-13(12)15(19)21/h2-9H,1H3,(H2,17,18,22)
• InChIKey: BZWYLHKWHOQHNM-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.37
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?

The IUPAC name of 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea (CID 12881181) is 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea.

What is the SMILES notation for 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?

The canonical SMILES for 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?

The InChIKey is BZWYLHKWHOQHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-5-4-6-11(9-10)17-16(22)18-19-14(20)12-7-2-3-8-13(12)15(19)21/h2-9H,1H3,(H2,17,18,22).

What are the key properties of 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?

1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea has a molecular weight of 311.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 12881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12881181 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.