[butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride

C11H25ClN2S — CID 22756147

IUPAC[butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride
SMILESCCCCSC(N(CC)CC)=[N+](C)C.[Cl-]
InChIInChI=1S/C11H25N2S.ClH/c1-6-9-10-14-11(12(4)5)13(7-2)8-3;/h6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyAINIEMABRNNHLY-UHFFFAOYSA-M
MW252.85 g/mol
LogP-0.51
Rot. Bonds5

About [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride

[butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride (PubChem CID 22756147) has the molecular formula C11H25ClN2S and a molecular weight of 252.85 g/mol. Its IUPAC name is [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride
PubChem CID22756147
Molecular FormulaC11H25ClN2S
Molecular Weight252.85 g/mol
Exact Mass252.14
IUPAC Name[butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride
SMILESCCCCSC(N(CC)CC)=[N+](C)C.[Cl-]
InChIInChI=1S/C11H25N2S.ClH/c1-6-9-10-14-11(12(4)5)13(7-2)8-3;/h6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyAINIEMABRNNHLY-UHFFFAOYSA-M
XLogP-0.51
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.85
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-Dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 21721307
2-(dimethylamino)ethyl N,N,N'-trimethylcarbamimidothioate
CID 3063091
5-Methyl-2-N-methylethylamino-2-thiazoline
CID 588515
N,N-diethyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 12718866
N-ethyl-N-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 18728211
N,N-diethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 45088552
ethyl N'-cyano-N,N-dipropylcarbamimidothioate
CID 53674436
[Amino(butylsulfanyl)methylidene]-dipropylazanium
CID 53713125
[Dimethylamino(propylsulfanyl)methylidene]-dimethylazanium
CID 59855519
[Butylsulfanyl(dimethylamino)methylidene]-dimethylazanium
CID 87470770
[Diethylamino(ethylsulfanyl)methylidene]-dimethylazanium iodide
CID 87470771
[Butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide
CID 87471049

Frequently Asked Questions

What is the IUPAC name of [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride?
The IUPAC name of [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride (CID 22756147) is [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride.
What is the SMILES notation for [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride?
The canonical SMILES for [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride is CCCCSC(N(CC)CC)=[N+](C)C.[Cl-].
What is the InChIKey of [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride?
The InChIKey is AINIEMABRNNHLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H25N2S.ClH/c1-6-9-10-14-11(12(4)5)13(7-2)8-3;/h6-10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride?
[butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride has a molecular weight of 252.85 g/mol, XLogP of -0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride is sourced from PubChem (CID 22756147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).