7H-purine thiocyanate

C₆H₄N₅S- — CID 19026223

About 7H-purine thiocyanate

7H-purine thiocyanate (PubChem CID 19026223) has the molecular formula C₆H₄N₅S- and a molecular weight of 178.20 g/mol. Its IUPAC name is 7H-purine thiocyanate.

Molecular Properties

• Compound Name: 7H-purine thiocyanate
• PubChem CID: 19026223
• Molecular Formula: C₆H₄N₅S-
• Molecular Weight: 178.20 g/mol
• Exact Mass: 178.02
• IUPAC Name: 7H-purine thiocyanate
• SMILES: N#C[S-].c1ncc2[nH]cnc2n1
• InChI: InChI=1S/C5H4N4.CHNS/c1-4-5(8-2-6-1)9-3-7-4;2-1-3/h1-3H,(H,6,7,8,9);3H/p-1
• InChIKey: JMYCGCACDAVKFE-UHFFFAOYSA-M
• XLogP: 0.37
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.20
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7H-purine thiocyanate?

The IUPAC name of 7H-purine thiocyanate (CID 19026223) is 7H-purine thiocyanate.

What is the SMILES notation for 7H-purine thiocyanate?

The canonical SMILES for 7H-purine thiocyanate is N#C[S-].c1ncc2[nH]cnc2n1.

What is the InChIKey of 7H-purine thiocyanate?

The InChIKey is JMYCGCACDAVKFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4.CHNS/c1-4-5(8-2-6-1)9-3-7-4;2-1-3/h1-3H,(H,6,7,8,9);3H/p-1.

What are the key properties of 7H-purine thiocyanate?

7H-purine thiocyanate has a molecular weight of 178.20 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7H-purine thiocyanate is sourced from PubChem (CID 19026223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19026223 — identifiers, structure, computed properties (public domain)

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