5-(hexylamino)thiadiazole-4-carboxylic acid

C9H15N3O2S — CID 22219774

IUPAC5-(hexylamino)thiadiazole-4-carboxylic acid
SMILESCCCCCCNc1snnc1C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-2-3-4-5-6-10-8-7(9(13)14)11-12-15-8/h10H,2-6H2,1H3,(H,13,14)
InChIKeyRENBSILNQZWJNK-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.23
Rot. Bonds7

About 5-(hexylamino)thiadiazole-4-carboxylic acid

5-(hexylamino)thiadiazole-4-carboxylic acid (PubChem CID 22219774) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-(hexylamino)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(hexylamino)thiadiazole-4-carboxylic acid
PubChem CID22219774
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name5-(hexylamino)thiadiazole-4-carboxylic acid
SMILESCCCCCCNc1snnc1C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-2-3-4-5-6-10-8-7(9(13)14)11-12-15-8/h10H,2-6H2,1H3,(H,13,14)
InChIKeyRENBSILNQZWJNK-UHFFFAOYSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hexylamino)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(hexylamino)thiadiazole-4-carboxylic acid (CID 22219774) is 5-(hexylamino)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(hexylamino)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(hexylamino)thiadiazole-4-carboxylic acid is CCCCCCNc1snnc1C(=O)O.
What is the InChIKey of 5-(hexylamino)thiadiazole-4-carboxylic acid?
The InChIKey is RENBSILNQZWJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-3-4-5-6-10-8-7(9(13)14)11-12-15-8/h10H,2-6H2,1H3,(H,13,14).
What are the key properties of 5-(hexylamino)thiadiazole-4-carboxylic acid?
5-(hexylamino)thiadiazole-4-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexylamino)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 22219774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).