[[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium

C6H9ClN5O2S+ — CID 44629619

IUPAC[[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium
SMILESC/[NH+]=C(/NCc1cnc(Cl)s1)N[N+](=O)[O-]
InChIInChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/p+1
InChIKeyPGOOBECODWQEAB-UHFFFAOYSA-O
MW250.69 g/mol
LogP-1.27
Rot. Bonds3

About [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium

[[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium (PubChem CID 44629619) has the molecular formula C6H9ClN5O2S+ and a molecular weight of 250.69 g/mol. Its IUPAC name is [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium.

Molecular Properties

Compound Name[[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium
PubChem CID44629619
Molecular FormulaC6H9ClN5O2S+
Molecular Weight250.69 g/mol
Exact Mass250.02
IUPAC Name[[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium
SMILESC/[NH+]=C(/NCc1cnc(Cl)s1)N[N+](=O)[O-]
InChIInChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/p+1
InChIKeyPGOOBECODWQEAB-UHFFFAOYSA-O
XLogP-1.27
TPSA94.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium?
The IUPAC name of [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium (CID 44629619) is [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium.
What is the SMILES notation for [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium?
The canonical SMILES for [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium is C/[NH+]=C(/NCc1cnc(Cl)s1)N[N+](=O)[O-].
What is the InChIKey of [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium?
The InChIKey is PGOOBECODWQEAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/p+1.
What are the key properties of [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium?
[[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium has a molecular weight of 250.69 g/mol, XLogP of -1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2-chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium is sourced from PubChem (CID 44629619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).