(E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine

C4H4N3OS- — CID 90674392

IUPAC(E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine
SMILESCc1nsc(/C=N/[O-])n1
InChIInChI=1S/C4H5N3OS/c1-3-6-4(2-5-8)9-7-3/h2,8H,1H3/p-1/b5-2+
InChIKeyLWXMAADTJDGJCB-GORDUTHDSA-M
MW142.16 g/mol
LogP0.76
Rot. Bonds1

About (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine

(E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine (PubChem CID 90674392) has the molecular formula C4H4N3OS- and a molecular weight of 142.16 g/mol. Its IUPAC name is (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine.

Molecular Properties

Compound Name(E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine
PubChem CID90674392
Molecular FormulaC4H4N3OS-
Molecular Weight142.16 g/mol
Exact Mass142.01
IUPAC Name(E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine
SMILESCc1nsc(/C=N/[O-])n1
InChIInChI=1S/C4H5N3OS/c1-3-6-4(2-5-8)9-7-3/h2,8H,1H3/p-1/b5-2+
InChIKeyLWXMAADTJDGJCB-GORDUTHDSA-M
XLogP0.76
TPSA61.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
The IUPAC name of (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine (CID 90674392) is (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine.
What is the SMILES notation for (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
The canonical SMILES for (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine is Cc1nsc(/C=N/[O-])n1.
What is the InChIKey of (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
The InChIKey is LWXMAADTJDGJCB-GORDUTHDSA-M. The full InChI is InChI=1S/C4H5N3OS/c1-3-6-4(2-5-8)9-7-3/h2,8H,1H3/p-1/b5-2+.
What are the key properties of (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
(E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine has a molecular weight of 142.16 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine is sourced from PubChem (CID 90674392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).