1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine

C17H29N3O2S — CID 111783102

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCS(=O)c1ccccc1
InChIInChI=1S/C17H29N3O2S/c1-3-4-13-22-14-8-11-19-17(18-2)20-12-15-23(21)16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3,(H2,18,19,20)
InChIKeyPANSHBUJZNNGRU-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.17
Rot. Bonds11

About 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine

1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine (PubChem CID 111783102) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine
PubChem CID111783102
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCS(=O)c1ccccc1
InChIInChI=1S/C17H29N3O2S/c1-3-4-13-22-14-8-11-19-17(18-2)20-12-15-23(21)16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3,(H2,18,19,20)
InChIKeyPANSHBUJZNNGRU-UHFFFAOYSA-N
XLogP2.17
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787082
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779924
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111499816
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783464
1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111783253
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine (CID 111783102) is 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine is CCCCOCCCN/C(=N\C)NCCS(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine?
The InChIKey is PANSHBUJZNNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-3-4-13-22-14-8-11-19-17(18-2)20-12-15-23(21)16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine?
1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine has a molecular weight of 339.50 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111783102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).