1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide

C15H29IN4O2S — CID 111208724

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C15H28N4O2S.HI/c1-16-15(17-9-8-14-6-3-2-4-7-14)18-10-12-19-11-5-13-22(19,20)21;/h6H,2-5,7-13H2,1H3,(H2,16,17,18);1H
InChIKeyQAONQCVOYYOMPH-UHFFFAOYSA-N
MW456.39 g/mol
LogP1.70
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111208724) has the molecular formula C15H29IN4O2S and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111208724
Molecular FormulaC15H29IN4O2S
Molecular Weight456.39 g/mol
Exact Mass456.11
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C15H28N4O2S.HI/c1-16-15(17-9-8-14-6-3-2-4-7-14)18-10-12-19-11-5-13-22(19,20)21;/h6H,2-5,7-13H2,1H3,(H2,16,17,18);1H
InChIKeyQAONQCVOYYOMPH-UHFFFAOYSA-N
XLogP1.70
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111209479
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649625
N-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687823
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345687
1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965657
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111762965
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119130799
1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111209605
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111208724) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC1=CCCCC1)NCCN1CCCS1(=O)=O.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QAONQCVOYYOMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S.HI/c1-16-15(17-9-8-14-6-3-2-4-7-14)18-10-12-19-11-5-13-22(19,20)21;/h6H,2-5,7-13H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 456.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111208724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).