ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate

C6H9N3OS — CID 176669131

IUPACethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1nc(C)ns1
InChIInChI=1S/C6H9N3OS/c1-3-10-5(7)6-8-4(2)9-11-6/h7H,3H2,1-2H3/b7-5-
InChIKeyDSRCCZIFHLVWRA-ALCCZGGFSA-N
MW171.22 g/mol
LogP1.21
Rot. Bonds2

About ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate

ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate (PubChem CID 176669131) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate.

Molecular Properties

Compound Nameethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
PubChem CID176669131
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Nameethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1nc(C)ns1
InChIInChI=1S/C6H9N3OS/c1-3-10-5(7)6-8-4(2)9-11-6/h7H,3H2,1-2H3/b7-5-
InChIKeyDSRCCZIFHLVWRA-ALCCZGGFSA-N
XLogP1.21
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
The IUPAC name of ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate (CID 176669131) is ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate.
What is the SMILES notation for ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
The canonical SMILES for ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate is [H]/N=C(\OCC)c1nc(C)ns1.
What is the InChIKey of ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
The InChIKey is DSRCCZIFHLVWRA-ALCCZGGFSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-3-10-5(7)6-8-4(2)9-11-6/h7H,3H2,1-2H3/b7-5-.
What are the key properties of ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate has a molecular weight of 171.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate is sourced from PubChem (CID 176669131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).