N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide

C15H32IN3S — CID 109453103

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C15H31N3S.HI/c1-7-16-13(17-10-8-9-11-19-6)18-12-14(2,3)15(18,4)5;/h7-12H2,1-6H3,(H,16,17);1H
InChIKeyBAPXFFLPLZYFLC-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.83
Rot. Bonds6

About N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide

N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide (PubChem CID 109453103) has the molecular formula C15H32IN3S and a molecular weight of 413.41 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide
PubChem CID109453103
Molecular FormulaC15H32IN3S
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C15H31N3S.HI/c1-7-16-13(17-10-8-9-11-19-6)18-12-14(2,3)15(18,4)5;/h7-12H2,1-6H3,(H,16,17);1H
InChIKeyBAPXFFLPLZYFLC-UHFFFAOYSA-N
XLogP3.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N',2,2,3,3-pentamethyl-N-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109451802
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452094
N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide;hydroiodide
CID 109452220
N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide
CID 109452221
N'-(2-tert-butylsulfinylethyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452382
N'-(2-tert-butylsulfinylethyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452383
N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide
CID 109452394
N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide
CID 109452395
N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452478
N-(2-tert-butylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452560
N',2,2,3,3-pentamethyl-N-(2-methylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452640
N',2,2,3,3-pentamethyl-N-(2-methylsulfanylethyl)azetidine-1-carboximidamide
CID 109452641

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide (CID 109453103) is N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCSC)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide?
The InChIKey is BAPXFFLPLZYFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3S.HI/c1-7-16-13(17-10-8-9-11-19-6)18-12-14(2,3)15(18,4)5;/h7-12H2,1-6H3,(H,16,17);1H.
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide?
N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide has a molecular weight of 413.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).