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

C7H9N3O2S — CID 117214530

IUPAC5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CNC1CC1
InChIInChI=1S/C7H9N3O2S/c11-7(12)6-5(13-10-9-6)3-8-4-1-2-4/h4,8H,1-3H2,(H,11,12)
InChIKeyVQBMQRKLWOTMGP-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.49
Rot. Bonds4

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

5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid (PubChem CID 117214530) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid
PubChem CID117214530
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CNC1CC1
InChIInChI=1S/C7H9N3O2S/c11-7(12)6-5(13-10-9-6)3-8-4-1-2-4/h4,8H,1-3H2,(H,11,12)
InChIKeyVQBMQRKLWOTMGP-UHFFFAOYSA-N
XLogP0.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid?
The IUPAC name of 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid (CID 117214530) is 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1CNC1CC1.
What is the InChIKey of 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid?
The InChIKey is VQBMQRKLWOTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c11-7(12)6-5(13-10-9-6)3-8-4-1-2-4/h4,8H,1-3H2,(H,11,12).
What are the key properties of 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid?
5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).