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

C4H4N3NaOS — CID 90674391

IUPACsodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine
SMILESCc1nsc(/C=N/[O-])n1.[Na+]
InChIInChI=1S/C4H5N3OS.Na/c1-3-6-4(2-5-8)9-7-3;/h2,8H,1H3;/q;+1/p-1/b5-2+;
InChIKeyDKZCMVGYZZNWTG-DPZBITMOSA-M
MW165.15 g/mol
LogP-2.23
Rot. Bonds1

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

sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine (PubChem CID 90674391) has the molecular formula C4H4N3NaOS and a molecular weight of 165.15 g/mol. Its IUPAC name is sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine.

Molecular Properties

Compound Namesodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine
PubChem CID90674391
Molecular FormulaC4H4N3NaOS
Molecular Weight165.15 g/mol
Exact Mass165.00
IUPAC Namesodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine
SMILESCc1nsc(/C=N/[O-])n1.[Na+]
InChIInChI=1S/C4H5N3OS.Na/c1-3-6-4(2-5-8)9-7-3;/h2,8H,1H3;/q;+1/p-1/b5-2+;
InChIKeyDKZCMVGYZZNWTG-DPZBITMOSA-M
XLogP-2.23
TPSA61.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-2.23
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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Related Compounds

Dimethyl-1,2,4-thiadiazole
CID 13028086
(NE)-N-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]hydroxylamine
CID 135972456
3-Methyl-5-(nitrosomethylidene)-2,5-dihydro-1,2,4-thiadiazole
CID 136271575
N-methyl-1-(5-methyl-1,2,4-thiadiazol-3-yl)methanimine
CID 142391717
3-Methyl-5-(nitrosomethyl)-1,2,4-thiadiazole
CID 54327379
(E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine
CID 90674392
(NZ)-N-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]hydroxylamine
CID 135789802

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
The IUPAC name of sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine (CID 90674391) is sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine.
What is the SMILES notation for sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
The canonical SMILES for sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine is Cc1nsc(/C=N/[O-])n1.[Na+].
What is the InChIKey of sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
The InChIKey is DKZCMVGYZZNWTG-DPZBITMOSA-M. The full InChI is InChI=1S/C4H5N3OS.Na/c1-3-6-4(2-5-8)9-7-3;/h2,8H,1H3;/q;+1/p-1/b5-2+;.
What are the key properties of sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine?
sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine has a molecular weight of 165.15 g/mol, XLogP of -2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-N-oxidomethanimine is sourced from PubChem (CID 90674391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).