ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate

C6H9N3O2S — CID 98041380

IUPACethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CN)ns1
InChIInChI=1S/C6H9N3O2S/c1-2-11-6(10)5-8-4(3-7)9-12-5/h2-3,7H2,1H3
InChIKeyCANLOCWZEUSLBQ-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.17
Rot. Bonds3

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

ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate (PubChem CID 98041380) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate
PubChem CID98041380
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Nameethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CN)ns1
InChIInChI=1S/C6H9N3O2S/c1-2-11-6(10)5-8-4(3-7)9-12-5/h2-3,7H2,1H3
InChIKeyCANLOCWZEUSLBQ-UHFFFAOYSA-N
XLogP0.17
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate (CID 98041380) is ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(CN)ns1.
What is the InChIKey of ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is CANLOCWZEUSLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-2-11-6(10)5-8-4(3-7)9-12-5/h2-3,7H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 187.22 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 98041380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).