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

C9H7N3O2S — CID 965723

IUPAC(1,3-dioxoisoindol-2-yl)thiourea
SMILESNC(=S)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C9H7N3O2S/c10-9(15)11-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-4H,(H3,10,11,15)
InChIKeyFHJLOOMVNDQONV-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.03
Rot. Bonds1

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

(1,3-dioxoisoindol-2-yl)thiourea (PubChem CID 965723) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)thiourea.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)thiourea
PubChem CID965723
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name(1,3-dioxoisoindol-2-yl)thiourea
SMILESNC(=S)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C9H7N3O2S/c10-9(15)11-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-4H,(H3,10,11,15)
InChIKeyFHJLOOMVNDQONV-UHFFFAOYSA-N
XLogP0.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)thiourea?
The IUPAC name of (1,3-dioxoisoindol-2-yl)thiourea (CID 965723) is (1,3-dioxoisoindol-2-yl)thiourea.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)thiourea?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)thiourea is NC(=S)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)thiourea?
The InChIKey is FHJLOOMVNDQONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-9(15)11-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-4H,(H3,10,11,15).
What are the key properties of (1,3-dioxoisoindol-2-yl)thiourea?
(1,3-dioxoisoindol-2-yl)thiourea has a molecular weight of 221.24 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)thiourea is sourced from PubChem (CID 965723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).