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

C15H30IN3S — CID 109452478

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C15H29N3S.HI/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);1H
InChIKeyXITMSGPLVLKKKB-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.61
Rot. Bonds6

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

N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide (PubChem CID 109452478) has the molecular formula C15H30IN3S and a molecular weight of 411.40 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide
PubChem CID109452478
Molecular FormulaC15H30IN3S
Molecular Weight411.40 g/mol
Exact Mass411.12
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C15H29N3S.HI/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);1H
InChIKeyXITMSGPLVLKKKB-UHFFFAOYSA-N
XLogP3.61
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.61
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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;hydroiodide
CID 109452468
N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide
CID 109452479
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',2,2,3,3-pentamethyl-N-prop-2-enylazetidine-1-carboximidamide;hydroiodide
CID 109453032
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;hydroiodide
CID 109453103

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide (CID 109452478) is N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide is C=CCSCC/N=C(\NCC)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide?
The InChIKey is XITMSGPLVLKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S.HI/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);1H.
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide?
N-ethyl-2,2,3,3-tetramethyl-N'-(2-prop-2-enylsulfanylethyl)azetidine-1-carboximidamide;hydroiodide has a molecular weight of 411.40 g/mol, XLogP of 3.61, 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;hydroiodide is sourced from PubChem (CID 109452478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).