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

C15H31N3S — CID 109453104

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide
SMILESCCN/C(=N\CCCCSC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C15H31N3S/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)
InChIKeyIRHCYUMACUZPOR-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.22
Rot. Bonds6

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

N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide (PubChem CID 109453104) has the molecular formula C15H31N3S and a molecular weight of 285.50 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide
PubChem CID109453104
Molecular FormulaC15H31N3S
Molecular Weight285.50 g/mol
Exact Mass285.22
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide
SMILESCCN/C(=N\CCCCSC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C15H31N3S/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)
InChIKeyIRHCYUMACUZPOR-UHFFFAOYSA-N
XLogP3.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.22
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide (CID 109453104) is N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide is CCN/C(=N\CCCCSC)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide?
The InChIKey is IRHCYUMACUZPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3S/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).
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide?
N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide has a molecular weight of 285.50 g/mol, XLogP of 3.22, 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 is sourced from PubChem (CID 109453104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).