N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide

C15H29N3S — CID 109452479

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide
SMILESC=CCSCC/N=C(\NCC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C15H29N3S/c1-7-10-19-11-9-17-13(16-8-2)18-12-14(3,4)15(18,5)6/h7H,1,8-12H2,2-6H3,(H,16,17)
InChIKeyKLXIJOOZQLYQHZ-UHFFFAOYSA-N
MW283.48 g/mol
LogP2.99
Rot. Bonds6

About N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide

N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide (PubChem CID 109452479) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide
PubChem CID109452479
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide
SMILESC=CCSCC/N=C(\NCC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C15H29N3S/c1-7-10-19-11-9-17-13(16-8-2)18-12-14(3,4)15(18,5)6/h7H,1,8-12H2,2-6H3,(H,16,17)
InChIKeyKLXIJOOZQLYQHZ-UHFFFAOYSA-N
XLogP2.99
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 52.99
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N',2,2,3,3-pentamethyl-N-prop-2-enylazetidine-1-carboximidamide
CID 100660770
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'-prop-2-enylazetidine-1-carboximidamide
CID 109452469
N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452478
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
N',2,2,3,3-pentamethyl-N-(4-methylsulfanylbutyl)azetidine-1-carboximidamide;hydroiodide
CID 109452914
N',2,2,3,3-pentamethyl-N-(4-methylsulfanylbutyl)azetidine-1-carboximidamide
CID 109452915
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylpropyl)azetidine-1-carboximidamide;hydroiodide
CID 109453087
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylpropyl)azetidine-1-carboximidamide
CID 109453088
N-ethyl-2,2,3,3-tetramethyl-N'-(4-methylsulfanylbutyl)azetidine-1-carboximidamide
CID 109453104

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide (CID 109452479) is N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide is C=CCSCC/N=C(\NCC)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide?
The InChIKey is KLXIJOOZQLYQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-7-10-19-11-9-17-13(16-8-2)18-12-14(3,4)15(18,5)6/h7H,1,8-12H2,2-6H3,(H,16,17).
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide?
N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide has a molecular weight of 283.48 g/mol, XLogP of 2.99, 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'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide is sourced from PubChem (CID 109452479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).