Sulfathiourea

C₇H₉N₃O₂S₂ — CID 3000579

About Sulfathiourea

Sulfathiourea (PubChem CID 3000579) has the molecular formula C₇H₉N₃O₂S₂ and a molecular weight of 231.30 g/mol. Its IUPAC name is (4-aminophenyl)sulfonylthiourea.

Molecular Properties

• Compound Name: Sulfathiourea
• PubChem CID: 3000579
• Molecular Formula: C₇H₉N₃O₂S₂
• Molecular Weight: 231.30 g/mol
• Exact Mass: 231.01
• IUPAC Name: (4-aminophenyl)sulfonylthiourea
• SMILES: NC(=S)NS(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)
• InChIKey: UEMLYRZWLVXWRU-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 98.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.30
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sulfathiourea?

The IUPAC name of Sulfathiourea (CID 3000579) is (4-aminophenyl)sulfonylthiourea.

What is the SMILES notation for Sulfathiourea?

The canonical SMILES for Sulfathiourea is NC(=S)NS(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of Sulfathiourea?

The InChIKey is UEMLYRZWLVXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13).

What are the key properties of Sulfathiourea?

Sulfathiourea has a molecular weight of 231.30 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Sulfathiourea is sourced from PubChem (CID 3000579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3000579 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3567 — approved-drug record (CC BY-SA 4.0)

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