2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C16H25ClIN3O3S — CID 111499216

IUPAC2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24ClN3O3S.HI/c1-3-18-16(20-13-8-9-24(21,22)11-13)19-10-12(2)23-15-7-5-4-6-14(15)17;/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyIEKHAMKBRUFZML-UHFFFAOYSA-N
MW501.82 g/mol
LogP2.47
Rot. Bonds6

About 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111499216) has the molecular formula C16H25ClIN3O3S and a molecular weight of 501.82 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111499216
Molecular FormulaC16H25ClIN3O3S
Molecular Weight501.82 g/mol
Exact Mass501.03
IUPAC Name2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24ClN3O3S.HI/c1-3-18-16(20-13-8-9-24(21,22)11-13)19-10-12(2)23-15-7-5-4-6-14(15)17;/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyIEKHAMKBRUFZML-UHFFFAOYSA-N
XLogP2.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.82
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111510743
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine
CID 111787951
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111142324
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140663
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111141816
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111772425
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111143673

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111499216) is 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1Cl)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is IEKHAMKBRUFZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S.HI/c1-3-18-16(20-13-8-9-24(21,22)11-13)19-10-12(2)23-15-7-5-4-6-14(15)17;/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 501.82 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111499216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).