N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

C17H33N3OS — CID 109452923

IUPACN-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESCCSC1(CN/C(=N\C)N2CC(C)(C)C2(C)C)CCOCC1
InChIInChI=1S/C17H33N3OS/c1-7-22-17(8-10-21-11-9-17)12-19-14(18-6)20-13-15(2,3)16(20,4)5/h7-13H2,1-6H3,(H,18,19)
InChIKeyOGRRTWNNQOZREP-UHFFFAOYSA-N
MW327.54 g/mol
LogP2.98
Rot. Bonds4

About N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (PubChem CID 109452923) has the molecular formula C17H33N3OS and a molecular weight of 327.54 g/mol. Its IUPAC name is N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
PubChem CID109452923
Molecular FormulaC17H33N3OS
Molecular Weight327.54 g/mol
Exact Mass327.23
IUPAC NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESCCSC1(CN/C(=N\C)N2CC(C)(C)C2(C)C)CCOCC1
InChIInChI=1S/C17H33N3OS/c1-7-22-17(8-10-21-11-9-17)12-19-14(18-6)20-13-15(2,3)16(20,4)5/h7-13H2,1-6H3,(H,18,19)
InChIKeyOGRRTWNNQOZREP-UHFFFAOYSA-N
XLogP2.98
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (CID 109452923) is N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.
What is the SMILES notation for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The canonical SMILES for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is CCSC1(CN/C(=N\C)N2CC(C)(C)C2(C)C)CCOCC1.
What is the InChIKey of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The InChIKey is OGRRTWNNQOZREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3OS/c1-7-22-17(8-10-21-11-9-17)12-19-14(18-6)20-13-15(2,3)16(20,4)5/h7-13H2,1-6H3,(H,18,19).
What are the key properties of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide has a molecular weight of 327.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is sourced from PubChem (CID 109452923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).