Iodothiouracil

C₄H₃IN₂OS — CID 3032445

About Iodothiouracil

Iodothiouracil (PubChem CID 3032445) has the molecular formula C₄H₃IN₂OS and a molecular weight of 254.05 g/mol. Its IUPAC name is 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

• Compound Name: Iodothiouracil
• PubChem CID: 3032445
• Molecular Formula: C₄H₃IN₂OS
• Molecular Weight: 254.05 g/mol
• Exact Mass: 253.90
• IUPAC Name: 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
• SMILES: O=c1[nH]c(=S)[nH]cc1I
• InChI: InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
• InChIKey: MYUHSNVSHMCUMD-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 48.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.05
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iodothiouracil?

The IUPAC name of Iodothiouracil (CID 3032445) is 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one.

What is the SMILES notation for Iodothiouracil?

The canonical SMILES for Iodothiouracil is O=c1[nH]c(=S)[nH]cc1I.

What is the InChIKey of Iodothiouracil?

The InChIKey is MYUHSNVSHMCUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9).

What are the key properties of Iodothiouracil?

Iodothiouracil has a molecular weight of 254.05 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Iodothiouracil is sourced from PubChem (CID 3032445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3032445 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1458 — approved-drug record (CC BY-SA 4.0)

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