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

C17H26ClN3O2S — CID 111140663

IUPAC2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26ClN3O2S/c1-4-19-16(21-13-9-10-24(22,23)11-13)20-12-17(2,3)14-7-5-6-8-15(14)18/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21)
InChIKeyWMMNSAPUXKYZPW-UHFFFAOYSA-N
MW371.93 g/mol
LogP2.36
Rot. Bonds5

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

2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111140663) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111140663
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26ClN3O2S/c1-4-19-16(21-13-9-10-24(22,23)11-13)20-12-17(2,3)14-7-5-6-8-15(14)18/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21)
InChIKeyWMMNSAPUXKYZPW-UHFFFAOYSA-N
XLogP2.36
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 52.36
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111143651
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143237
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792287
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111499216
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-cyclopropyl-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine
CID 110988794
2-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142115

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111140663) is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\CC(C)(C)c1ccccc1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is WMMNSAPUXKYZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2S/c1-4-19-16(21-13-9-10-24(22,23)11-13)20-12-17(2,3)14-7-5-6-8-15(14)18/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 371.93 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111140663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).