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

C6H9N3O2S — CID 117214537

IUPAC5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid
SMILESCN(C)Cc1snnc1C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-9(2)3-4-5(6(10)11)7-8-12-4/h3H2,1-2H3,(H,10,11)
InChIKeyPAPQWMCXMNSAAK-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.30
Rot. Bonds3

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

5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid (PubChem CID 117214537) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid
PubChem CID117214537
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid
SMILESCN(C)Cc1snnc1C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-9(2)3-4-5(6(10)11)7-8-12-4/h3H2,1-2H3,(H,10,11)
InChIKeyPAPQWMCXMNSAAK-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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Related Compounds

4-[(Dimethylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214296
5-[(Cyclopropylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214530
5-[(Cyclobutylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214532
5-[(Cyclopentylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214534
5-(Aminomethyl)thiadiazole-4-carboxylic acid
CID 117214535
5-(Methylaminomethyl)thiadiazole-4-carboxylic acid
CID 117214536
5-(Pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214538
5-(Piperidin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214539
5-(Azepan-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214540
5-(Piperazin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214541
5-(Morpholin-4-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214542
5-[(4-Methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid
CID 117214543

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid?
The IUPAC name of 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid (CID 117214537) is 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid is CN(C)Cc1snnc1C(=O)O.
What is the InChIKey of 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid?
The InChIKey is PAPQWMCXMNSAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-9(2)3-4-5(6(10)11)7-8-12-4/h3H2,1-2H3,(H,10,11).
What are the key properties of 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid?
5-[(dimethylamino)methyl]thiadiazole-4-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 5-[(dimethylamino)methyl]thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).