5-(aminomethyl)thiadiazole-4-carboxylic acid

C4H5N3O2S — CID 117214535

IUPAC5-(aminomethyl)thiadiazole-4-carboxylic acid
SMILESNCc1snnc1C(=O)O
InChIInChI=1S/C4H5N3O2S/c5-1-2-3(4(8)9)6-7-10-2/h1,5H2,(H,8,9)
InChIKeyCOHUDVXSUFCXBD-UHFFFAOYSA-N
MW159.17 g/mol
LogP-0.31
Rot. Bonds2

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

5-(aminomethyl)thiadiazole-4-carboxylic acid (PubChem CID 117214535) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 5-(aminomethyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)thiadiazole-4-carboxylic acid
PubChem CID117214535
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name5-(aminomethyl)thiadiazole-4-carboxylic acid
SMILESNCc1snnc1C(=O)O
InChIInChI=1S/C4H5N3O2S/c5-1-2-3(4(8)9)6-7-10-2/h1,5H2,(H,8,9)
InChIKeyCOHUDVXSUFCXBD-UHFFFAOYSA-N
XLogP-0.31
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-1,2,3-thiadiazole-4-carboxylic acid
CID 551372
4-(Aminomethyl)thiadiazole-5-carboxylic acid
CID 117214294
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-(Methylaminomethyl)thiadiazole-4-carboxylic acid
CID 117214536
5-[(Dimethylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214537
5-(Pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214538
5-(Ethylaminomethyl)thiadiazole-4-carboxylic acid
CID 117214599
5-[(Propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214602
5-Carbamoylthiadiazole-4-carboxylic acid
CID 117214722

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)thiadiazole-4-carboxylic acid (CID 117214535) is 5-(aminomethyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)thiadiazole-4-carboxylic acid is NCc1snnc1C(=O)O.
What is the InChIKey of 5-(aminomethyl)thiadiazole-4-carboxylic acid?
The InChIKey is COHUDVXSUFCXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c5-1-2-3(4(8)9)6-7-10-2/h1,5H2,(H,8,9).
What are the key properties of 5-(aminomethyl)thiadiazole-4-carboxylic acid?
5-(aminomethyl)thiadiazole-4-carboxylic acid has a molecular weight of 159.17 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).