4-(methylamino)-1,2,5-thiadiazole-3-carboxylate

C4H4N3O2S- — CID 5098937

IUPAC4-(methylamino)-1,2,5-thiadiazole-3-carboxylate
SMILESCNc1nsnc1C(=O)[O-]
InChIInChI=1S/C4H5N3O2S/c1-5-3-2(4(8)9)6-10-7-3/h1H3,(H,5,7)(H,8,9)/p-1
InChIKeyVEUMOQOGIIKOBV-UHFFFAOYSA-M
MW158.16 g/mol
LogP-1.06
Rot. Bonds2

About 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate

4-(methylamino)-1,2,5-thiadiazole-3-carboxylate (PubChem CID 5098937) has the molecular formula C4H4N3O2S- and a molecular weight of 158.16 g/mol. Its IUPAC name is 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate.

Molecular Properties

Compound Name4-(methylamino)-1,2,5-thiadiazole-3-carboxylate
PubChem CID5098937
Molecular FormulaC4H4N3O2S-
Molecular Weight158.16 g/mol
Exact Mass158.00
IUPAC Name4-(methylamino)-1,2,5-thiadiazole-3-carboxylate
SMILESCNc1nsnc1C(=O)[O-]
InChIInChI=1S/C4H5N3O2S/c1-5-3-2(4(8)9)6-10-7-3/h1H3,(H,5,7)(H,8,9)/p-1
InChIKeyVEUMOQOGIIKOBV-UHFFFAOYSA-M
XLogP-1.06
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate?
The IUPAC name of 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate (CID 5098937) is 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate.
What is the SMILES notation for 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate?
The canonical SMILES for 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate is CNc1nsnc1C(=O)[O-].
What is the InChIKey of 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate?
The InChIKey is VEUMOQOGIIKOBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2S/c1-5-3-2(4(8)9)6-10-7-3/h1H3,(H,5,7)(H,8,9)/p-1.
What are the key properties of 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate?
4-(methylamino)-1,2,5-thiadiazole-3-carboxylate has a molecular weight of 158.16 g/mol, XLogP of -1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1,2,5-thiadiazole-3-carboxylate is sourced from PubChem (CID 5098937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).