Cepal

C₈H₁₅N₇O₂S₃ — CID 3325

About Cepal

Cepal (PubChem CID 3325) has the molecular formula C₈H₁₅N₇O₂S₃ and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

• Compound Name: Cepal
• PubChem CID: 3325
• Molecular Formula: C₈H₁₅N₇O₂S₃
• Molecular Weight: 337.46 g/mol
• Exact Mass: 337.04
• IUPAC Name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
• SMILES: NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
• InChI: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
• InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
• XLogP: -0.77
• TPSA: 175.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.46
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cepal?

The IUPAC name of Cepal (CID 3325) is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

What is the SMILES notation for Cepal?

The canonical SMILES for Cepal is NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.

What is the InChIKey of Cepal?

The InChIKey is XUFQPHANEAPEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14).

What are the key properties of Cepal?

Cepal has a molecular weight of 337.46 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Cepal is sourced from PubChem (CID 3325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3325 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1129 — approved-drug record (CC BY-SA 4.0)

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