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

C11H25IN4O2S — CID 110965657

IUPAC1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCS1(=O)=O)NC(C)(C)C.I
InChIInChI=1S/C11H24N4O2S.HI/c1-11(2,3)14-10(12-4)13-6-8-15-7-5-9-18(15,16)17;/h5-9H2,1-4H3,(H2,12,13,14);1H
InChIKeyMYDZLHXABOSXDS-UHFFFAOYSA-N
MW404.32 g/mol
LogP0.60
Rot. Bonds3

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

1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110965657) has the molecular formula C11H25IN4O2S and a molecular weight of 404.32 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110965657
Molecular FormulaC11H25IN4O2S
Molecular Weight404.32 g/mol
Exact Mass404.07
IUPAC Name1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCS1(=O)=O)NC(C)(C)C.I
InChIInChI=1S/C11H24N4O2S.HI/c1-11(2,3)14-10(12-4)13-6-8-15-7-5-9-18(15,16)17;/h5-9H2,1-4H3,(H2,12,13,14);1H
InChIKeyMYDZLHXABOSXDS-UHFFFAOYSA-N
XLogP0.60
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 50.60
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'}

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Related Compounds

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345687
tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887529
1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111608761
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948806
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649625
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559506
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111228110
1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 109482403
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119134151
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005488
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208724

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110965657) is 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCCS1(=O)=O)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MYDZLHXABOSXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O2S.HI/c1-11(2,3)14-10(12-4)13-6-8-15-7-5-9-18(15,16)17;/h5-9H2,1-4H3,(H2,12,13,14);1H.
What are the key properties of 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 404.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110965657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).