[diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide

C12H27IN2S — CID 87471067

IUPAC[diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide
SMILESCCCSC(N(CC)CC)=[N+](CC)CC.[I-]
InChIInChI=1S/C12H27N2S.HI/c1-6-11-15-12(13(7-2)8-3)14(9-4)10-5;/h6-11H2,1-5H3;1H/q+1;/p-1
InChIKeyKWFRSBMVZFQYLV-UHFFFAOYSA-M
MW358.33 g/mol
LogP-0.12
Rot. Bonds6

About [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide

[diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide (PubChem CID 87471067) has the molecular formula C12H27IN2S and a molecular weight of 358.33 g/mol. Its IUPAC name is [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide.

Molecular Properties

Compound Name[diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide
PubChem CID87471067
Molecular FormulaC12H27IN2S
Molecular Weight358.33 g/mol
Exact Mass358.09
IUPAC Name[diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide
SMILESCCCSC(N(CC)CC)=[N+](CC)CC.[I-]
InChIInChI=1S/C12H27N2S.HI/c1-6-11-15-12(13(7-2)8-3)14(9-4)10-5;/h6-11H2,1-5H3;1H/q+1;/p-1
InChIKeyKWFRSBMVZFQYLV-UHFFFAOYSA-M
XLogP-0.12
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide?
The IUPAC name of [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide (CID 87471067) is [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide.
What is the SMILES notation for [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide?
The canonical SMILES for [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide is CCCSC(N(CC)CC)=[N+](CC)CC.[I-].
What is the InChIKey of [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide?
The InChIKey is KWFRSBMVZFQYLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27N2S.HI/c1-6-11-15-12(13(7-2)8-3)14(9-4)10-5;/h6-11H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide?
[diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide has a molecular weight of 358.33 g/mol, XLogP of -0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [diethylamino(propylsulfanyl)methylidene]-diethylazanium iodide is sourced from PubChem (CID 87471067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).