[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium

C10H14ClN2S+ — CID 3761457

IUPAC[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium
SMILESCN/C(=[NH+]\C)SCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S/c1-12-10(13-2)14-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,13)/p+1
InChIKeyZXGKRVSGYFGNHR-UHFFFAOYSA-O
MW229.76 g/mol
LogP0.86
Rot. Bonds2

About [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium

[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium (PubChem CID 3761457) has the molecular formula C10H14ClN2S+ and a molecular weight of 229.76 g/mol. Its IUPAC name is [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium.

Molecular Properties

Compound Name[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium
PubChem CID3761457
Molecular FormulaC10H14ClN2S+
Molecular Weight229.76 g/mol
Exact Mass229.06
IUPAC Name[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium
SMILESCN/C(=[NH+]\C)SCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S/c1-12-10(13-2)14-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,13)/p+1
InChIKeyZXGKRVSGYFGNHR-UHFFFAOYSA-O
XLogP0.86
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.76
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium?
The IUPAC name of [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium (CID 3761457) is [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium.
What is the SMILES notation for [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium?
The canonical SMILES for [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium is CN/C(=[NH+]\C)SCc1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium?
The InChIKey is ZXGKRVSGYFGNHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13ClN2S/c1-12-10(13-2)14-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,13)/p+1.
What are the key properties of [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium?
[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium has a molecular weight of 229.76 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium is sourced from PubChem (CID 3761457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).