N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

C14H29IN4O2S — CID 109451896

IUPACN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C14H28N4O2S.HI/c1-13(2)11-18(14(13,3)4)12(15-5)16-7-9-17-8-6-10-21(17,19)20;/h6-11H2,1-5H3,(H,15,16);1H
InChIKeyCYNOCCVUDUUXHC-UHFFFAOYSA-N
MW444.38 g/mol
LogP1.34
Rot. Bonds3

About N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109451896) has the molecular formula C14H29IN4O2S and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
PubChem CID109451896
Molecular FormulaC14H29IN4O2S
Molecular Weight444.38 g/mol
Exact Mass444.11
IUPAC NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C14H28N4O2S.HI/c1-13(2)11-18(14(13,3)4)12(15-5)16-7-9-17-8-6-10-21(17,19)20;/h6-11H2,1-5H3,(H,15,16);1H
InChIKeyCYNOCCVUDUUXHC-UHFFFAOYSA-N
XLogP1.34
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 51.34
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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109451896) is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCCS1(=O)=O)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
The InChIKey is CYNOCCVUDUUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S.HI/c1-13(2)11-18(14(13,3)4)12(15-5)16-7-9-17-8-6-10-21(17,19)20;/h6-11H2,1-5H3,(H,15,16);1H.
What are the key properties of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 444.38 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).