5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid

C7H9N3O3S — CID 117214795

IUPAC5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1snnc1C(=O)O
InChIInChI=1S/C7H9N3O3S/c1-3(2)8-6(11)5-4(7(12)13)9-10-14-5/h3H,1-2H3,(H,8,11)(H,12,13)
InChIKeyKHHMFMQSJNAKCD-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.37
Rot. Bonds3

About 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid

5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid (PubChem CID 117214795) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid
PubChem CID117214795
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1snnc1C(=O)O
InChIInChI=1S/C7H9N3O3S/c1-3(2)8-6(11)5-4(7(12)13)9-10-14-5/h3H,1-2H3,(H,8,11)(H,12,13)
InChIKeyKHHMFMQSJNAKCD-UHFFFAOYSA-N
XLogP0.37
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid (CID 117214795) is 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid is CC(C)NC(=O)c1snnc1C(=O)O.
What is the InChIKey of 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid?
The InChIKey is KHHMFMQSJNAKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-3(2)8-6(11)5-4(7(12)13)9-10-14-5/h3H,1-2H3,(H,8,11)(H,12,13).
What are the key properties of 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid?
5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylcarbamoyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).