N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

C14H28IN3O2S — CID 109451794

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C14H27N3O2S.HI/c1-13(2)10-17(14(13,3)4)12(15-5)16-8-11-6-7-20(18,19)9-11;/h11H,6-10H2,1-5H3,(H,15,16);1H
InChIKeyPGOVQIVOBFPNAG-UHFFFAOYSA-N
MW429.37 g/mol
LogP1.73
Rot. Bonds2

About N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109451794) has the molecular formula C14H28IN3O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109451794
Molecular FormulaC14H28IN3O2S
Molecular Weight429.37 g/mol
Exact Mass429.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C14H27N3O2S.HI/c1-13(2)10-17(14(13,3)4)12(15-5)16-8-11-6-7-20(18,19)9-11;/h11H,6-10H2,1-5H3,(H,15,16);1H
InChIKeyPGOVQIVOBFPNAG-UHFFFAOYSA-N
XLogP1.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 51.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109451794) is N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is PGOVQIVOBFPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S.HI/c1-13(2)10-17(14(13,3)4)12(15-5)16-8-11-6-7-20(18,19)9-11;/h11H,6-10H2,1-5H3,(H,15,16);1H.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 429.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).