[butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide

C11H25IN2S — CID 87500299

IUPAC[butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide
SMILESCCCCSC(N(CC)CC)=[N+](C)C.[I-]
InChIInChI=1S/C11H25N2S.HI/c1-6-9-10-14-11(12(4)5)13(7-2)8-3;/h6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyFAGLQDBUULPUFE-UHFFFAOYSA-M
MW344.31 g/mol
LogP-0.51
Rot. Bonds5

About [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide

[butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide (PubChem CID 87500299) has the molecular formula C11H25IN2S and a molecular weight of 344.31 g/mol. Its IUPAC name is [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide
PubChem CID87500299
Molecular FormulaC11H25IN2S
Molecular Weight344.31 g/mol
Exact Mass344.08
IUPAC Name[butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide
SMILESCCCCSC(N(CC)CC)=[N+](C)C.[I-]
InChIInChI=1S/C11H25N2S.HI/c1-6-9-10-14-11(12(4)5)13(7-2)8-3;/h6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyFAGLQDBUULPUFE-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 ≤ 500344.31
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 21721307
2-Diethylamino-5-iodomethyl-2-thiazoline
CID 17344308
[[Di(propan-2-yl)amino]-methylsulfanylmethylidene]-dimethylazanium iodide
CID 176442201
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
[Dimethylamino(propan-2-ylsulfanyl)methylidene]-dimethylazanium iodide
CID 22756144
[Butylsulfanyl(diethylamino)methylidene]-dimethylazanium chloride
CID 22756147
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

Frequently Asked Questions

What is the IUPAC name of [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide?
The IUPAC name of [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide (CID 87500299) is [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide.
What is the SMILES notation for [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide?
The canonical SMILES for [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide is CCCCSC(N(CC)CC)=[N+](C)C.[I-].
What is the InChIKey of [butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide?
The InChIKey is FAGLQDBUULPUFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H25N2S.HI/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 iodide?
[butylsulfanyl(diethylamino)methylidene]-dimethylazanium iodide has a molecular weight of 344.31 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 iodide is sourced from PubChem (CID 87500299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).