4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid

C6H9N3O2S — CID 117214296

IUPAC4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid
SMILESCN(C)Cc1nnsc1C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-9(2)3-4-5(6(10)11)12-8-7-4/h3H2,1-2H3,(H,10,11)
InChIKeyZUTSFUUKMAWWEO-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.30
Rot. Bonds3

About 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid

4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid (PubChem CID 117214296) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid
PubChem CID117214296
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid
SMILESCN(C)Cc1nnsc1C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-9(2)3-4-5(6(10)11)12-8-7-4/h3H2,1-2H3,(H,10,11)
InChIKeyZUTSFUUKMAWWEO-UHFFFAOYSA-N
XLogP0.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid?
The IUPAC name of 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid (CID 117214296) is 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid is CN(C)Cc1nnsc1C(=O)O.
What is the InChIKey of 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid?
The InChIKey is ZUTSFUUKMAWWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-9(2)3-4-5(6(10)11)12-8-7-4/h3H2,1-2H3,(H,10,11).
What are the key properties of 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid?
4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid has a molecular weight of 187.22 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).