[amino(butylsulfanyl)methylidene]-diethylazanium chloride

C9H21ClN2S — CID 159882133

IUPAC[amino(butylsulfanyl)methylidene]-diethylazanium chloride
SMILESCCCCSC(N)=[N+](CC)CC.[Cl-]
InChIInChI=1S/C9H20N2S.ClH/c1-4-7-8-12-9(10)11(5-2)6-3;/h10H,4-8H2,1-3H3;1H
InChIKeyNTQSSQBBWWORKE-UHFFFAOYSA-N
MW224.80 g/mol
LogP-1.11
Rot. Bonds5

About [amino(butylsulfanyl)methylidene]-diethylazanium chloride

[amino(butylsulfanyl)methylidene]-diethylazanium chloride (PubChem CID 159882133) has the molecular formula C9H21ClN2S and a molecular weight of 224.80 g/mol. Its IUPAC name is [amino(butylsulfanyl)methylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[amino(butylsulfanyl)methylidene]-diethylazanium chloride
PubChem CID159882133
Molecular FormulaC9H21ClN2S
Molecular Weight224.80 g/mol
Exact Mass224.11
IUPAC Name[amino(butylsulfanyl)methylidene]-diethylazanium chloride
SMILESCCCCSC(N)=[N+](CC)CC.[Cl-]
InChIInChI=1S/C9H20N2S.ClH/c1-4-7-8-12-9(10)11(5-2)6-3;/h10H,4-8H2,1-3H3;1H
InChIKeyNTQSSQBBWWORKE-UHFFFAOYSA-N
XLogP-1.11
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.80
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

CID 159121999
CID 159121999
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
butyl N'-[(Z)-hydrazinylidenemethyl]carbamimidothioate;hydrobromide
CID 173402410
heptyl carbamodithioate
CID 3738854
1-prop-1-en-2-ylsulfanylbutane
CID 88558402
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
sodium;hydride;octyl carbamodithioate
CID 175140209
butyl N'-carbamimidoylcarbamimidothioate;hydrobromide
CID 176518902
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-butyl nonanethioate
CID 10421399
methyl butylsulfanylformate
CID 18471928
O-octyl octylsulfanylmethanethioate
CID 5142489

Frequently Asked Questions

What is the IUPAC name of [amino(butylsulfanyl)methylidene]-diethylazanium chloride?
The IUPAC name of [amino(butylsulfanyl)methylidene]-diethylazanium chloride (CID 159882133) is [amino(butylsulfanyl)methylidene]-diethylazanium chloride.
What is the SMILES notation for [amino(butylsulfanyl)methylidene]-diethylazanium chloride?
The canonical SMILES for [amino(butylsulfanyl)methylidene]-diethylazanium chloride is CCCCSC(N)=[N+](CC)CC.[Cl-].
What is the InChIKey of [amino(butylsulfanyl)methylidene]-diethylazanium chloride?
The InChIKey is NTQSSQBBWWORKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S.ClH/c1-4-7-8-12-9(10)11(5-2)6-3;/h10H,4-8H2,1-3H3;1H.
What are the key properties of [amino(butylsulfanyl)methylidene]-diethylazanium chloride?
[amino(butylsulfanyl)methylidene]-diethylazanium chloride has a molecular weight of 224.80 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(butylsulfanyl)methylidene]-diethylazanium chloride is sourced from PubChem (CID 159882133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).