2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C17H27ClIN3O2S — CID 111143237

IUPAC2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H26ClN3O2S.HI/c1-4-19-16(21-15-8-9-24(22,23)11-15)20-12-17(2,3)13-6-5-7-14(18)10-13;/h5-7,10,15H,4,8-9,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXQGWOLDTJABQBG-UHFFFAOYSA-N
MW499.85 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111143237) has the molecular formula C17H27ClIN3O2S and a molecular weight of 499.85 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111143237
Molecular FormulaC17H27ClIN3O2S
Molecular Weight499.85 g/mol
Exact Mass499.06
IUPAC Name2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H26ClN3O2S.HI/c1-4-19-16(21-15-8-9-24(22,23)11-15)20-12-17(2,3)13-6-5-7-14(18)10-13;/h5-7,10,15H,4,8-9,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXQGWOLDTJABQBG-UHFFFAOYSA-N
XLogP2.98
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.85
LogP ≤ 52.98
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-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140590
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140663
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111143651
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143681
2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792287
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140946
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
2-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142115
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-[(3-cyanophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143454

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111143237) is 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is XQGWOLDTJABQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2S.HI/c1-4-19-16(21-15-8-9-24(22,23)11-15)20-12-17(2,3)13-6-5-7-14(18)10-13;/h5-7,10,15H,4,8-9,11-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 499.85 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111143237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).