Benzylthiouracil

C₁₁H₁₀N₂OS — CID 685814

About Benzylthiouracil

Benzylthiouracil (PubChem CID 685814) has the molecular formula C₁₁H₁₀N₂OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

• Compound Name: Benzylthiouracil
• PubChem CID: 685814
• Molecular Formula: C₁₁H₁₀N₂OS
• Molecular Weight: 218.28 g/mol
• Exact Mass: 218.05
• IUPAC Name: 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
• SMILES: O=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1
• InChI: InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
• InChIKey: PNXBXCRWXNESOV-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 48.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.28
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzylthiouracil?

The IUPAC name of Benzylthiouracil (CID 685814) is 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.

What is the SMILES notation for Benzylthiouracil?

The canonical SMILES for Benzylthiouracil is O=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1.

What is the InChIKey of Benzylthiouracil?

The InChIKey is PNXBXCRWXNESOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15).

What are the key properties of Benzylthiouracil?

Benzylthiouracil has a molecular weight of 218.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Benzylthiouracil is sourced from PubChem (CID 685814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 685814 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 339 — approved-drug record (CC BY-SA 4.0)

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