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

C5H4N4OS — CID 13172354

IUPACmethyl 3-cyano-1,2,4-thiadiazole-5-carboximidate
SMILES[H]/N=C(\OC)c1nc(C#N)ns1
InChIInChI=1S/C5H4N4OS/c1-10-4(7)5-8-3(2-6)9-11-5/h7H,1H3/b7-4-
InChIKeyLYRBBBWUAMPPAC-DAXSKMNVSA-N
MW168.18 g/mol
LogP0.38
Rot. Bonds1

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

methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate (PubChem CID 13172354) has the molecular formula C5H4N4OS and a molecular weight of 168.18 g/mol. Its IUPAC name is methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate.

Molecular Properties

Compound Namemethyl 3-cyano-1,2,4-thiadiazole-5-carboximidate
PubChem CID13172354
Molecular FormulaC5H4N4OS
Molecular Weight168.18 g/mol
Exact Mass168.01
IUPAC Namemethyl 3-cyano-1,2,4-thiadiazole-5-carboximidate
SMILES[H]/N=C(\OC)c1nc(C#N)ns1
InChIInChI=1S/C5H4N4OS/c1-10-4(7)5-8-3(2-6)9-11-5/h7H,1H3/b7-4-
InChIKeyLYRBBBWUAMPPAC-DAXSKMNVSA-N
XLogP0.38
TPSA82.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate?
The IUPAC name of methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate (CID 13172354) is methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate.
What is the SMILES notation for methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate?
The canonical SMILES for methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate is [H]/N=C(\OC)c1nc(C#N)ns1.
What is the InChIKey of methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate?
The InChIKey is LYRBBBWUAMPPAC-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H4N4OS/c1-10-4(7)5-8-3(2-6)9-11-5/h7H,1H3/b7-4-.
What are the key properties of methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate?
methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate has a molecular weight of 168.18 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-1,2,4-thiadiazole-5-carboximidate is sourced from PubChem (CID 13172354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).