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

C14H30IN3S — CID 109452394

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCSC)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C14H29N3S.HI/c1-7-15-12(16-9-8-10-18-6)17-11-13(2,3)14(17,4)5;/h7-11H2,1-6H3,(H,15,16);1H
InChIKeyAEECRYOCWLMCNA-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.44
Rot. Bonds5

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

N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide (PubChem CID 109452394) has the molecular formula C14H30IN3S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide
PubChem CID109452394
Molecular FormulaC14H30IN3S
Molecular Weight399.39 g/mol
Exact Mass399.12
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCSC)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C14H29N3S.HI/c1-7-15-12(16-9-8-10-18-6)17-11-13(2,3)14(17,4)5;/h7-11H2,1-6H3,(H,15,16);1H
InChIKeyAEECRYOCWLMCNA-UHFFFAOYSA-N
XLogP3.44
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.44
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',2,2,3,3-pentamethyl-N-(2-methylsulfonylethyl)azetidine-1-carboximidamide
CID 109451803
N-(2-ethylsulfonylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109451850
N-ethyl-N'-(2-ethylsulfonylethyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452044
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452094
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide
CID 109452095
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',2,2,3,3-pentamethyl-N-propylazetidine-1-carboximidamide;hydroiodide
CID 109452280
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
CID 109452395

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide (CID 109452394) is N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCSC)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide?
The InChIKey is AEECRYOCWLMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3S.HI/c1-7-15-12(16-9-8-10-18-6)17-11-13(2,3)14(17,4)5;/h7-11H2,1-6H3,(H,15,16);1H.
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide?
N-ethyl-2,2,3,3-tetramethyl-N'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide has a molecular weight of 399.39 g/mol, XLogP of 3.44, 5 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'-(3-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109452394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).