3-pyrimidin-4-ylazetidine-1-carbothioic S-acid

C₈H₉N₃OS — CID 155738169

About 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid

3-pyrimidin-4-ylazetidine-1-carbothioic S-acid (PubChem CID 155738169) has the molecular formula C₈H₉N₃OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid.

Molecular Properties

• Compound Name: 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid
• PubChem CID: 155738169
• Molecular Formula: C₈H₉N₃OS
• Molecular Weight: 195.25 g/mol
• Exact Mass: 195.05
• IUPAC Name: 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid
• SMILES: O=C(S)N1CC(c2ccncn2)C1
• InChI: InChI=1S/C8H9N3OS/c12-8(13)11-3-6(4-11)7-1-2-9-5-10-7/h1-2,5-6H,3-4H2,(H,12,13)
• InChIKey: BCSGHETVSDQTDG-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 46.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.25
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?

The IUPAC name of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid (CID 155738169) is 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid.

What is the SMILES notation for 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?

The canonical SMILES for 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid is O=C(S)N1CC(c2ccncn2)C1.

What is the InChIKey of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?

The InChIKey is BCSGHETVSDQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c12-8(13)11-3-6(4-11)7-1-2-9-5-10-7/h1-2,5-6H,3-4H2,(H,12,13).

What are the key properties of 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid?

3-pyrimidin-4-ylazetidine-1-carbothioic S-acid has a molecular weight of 195.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyrimidin-4-ylazetidine-1-carbothioic S-acid is sourced from PubChem (CID 155738169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155738169 — identifiers, structure, computed properties (public domain)

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