[1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride

C7H12Cl2N2OS — CID 134919535

IUPAC[1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride
SMILESCN(C)C(=S)C(=O)C(Cl)=[N+](C)C.[Cl-]
InChIInChI=1S/C7H12ClN2OS.ClH/c1-9(2)6(8)5(11)7(12)10(3)4;/h1-4H3;1H/q+1;/p-1
InChIKeyGSQPOXQHCXTHOM-UHFFFAOYSA-M
MW243.16 g/mol
LogP-2.64
Rot. Bonds2

About [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride

[1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride (PubChem CID 134919535) has the molecular formula C7H12Cl2N2OS and a molecular weight of 243.16 g/mol. Its IUPAC name is [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride
PubChem CID134919535
Molecular FormulaC7H12Cl2N2OS
Molecular Weight243.16 g/mol
Exact Mass242.00
IUPAC Name[1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride
SMILESCN(C)C(=S)C(=O)C(Cl)=[N+](C)C.[Cl-]
InChIInChI=1S/C7H12ClN2OS.ClH/c1-9(2)6(8)5(11)7(12)10(3)4;/h1-4H3;1H/q+1;/p-1
InChIKeyGSQPOXQHCXTHOM-UHFFFAOYSA-M
XLogP-2.64
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride?
The IUPAC name of [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride (CID 134919535) is [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride.
What is the SMILES notation for [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride?
The canonical SMILES for [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride is CN(C)C(=S)C(=O)C(Cl)=[N+](C)C.[Cl-].
What is the InChIKey of [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride?
The InChIKey is GSQPOXQHCXTHOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12ClN2OS.ClH/c1-9(2)6(8)5(11)7(12)10(3)4;/h1-4H3;1H/q+1;/p-1.
What are the key properties of [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride?
[1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride has a molecular weight of 243.16 g/mol, XLogP of -2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(dimethylamino)-2-oxo-3-sulfanylidenepropylidene]-dimethylazanium chloride is sourced from PubChem (CID 134919535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).