1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

C15H21N3O2S — CID 111844851

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21N3O2S/c1-3-7-21-8-6-17-15(16-2)18-10-12-4-5-13-14(9-12)20-11-19-13/h3-5,9H,1,6-8,10-11H2,2H3,(H2,16,17,18)
InChIKeyGXMIRSILEFOPLB-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.00
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111844851) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111844851
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21N3O2S/c1-3-7-21-8-6-17-15(16-2)18-10-12-4-5-13-14(9-12)20-11-19-13/h3-5,9H,1,6-8,10-11H2,2H3,(H2,16,17,18)
InChIKeyGXMIRSILEFOPLB-UHFFFAOYSA-N
XLogP2.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267383
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111573796
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111844851) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is GXMIRSILEFOPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-7-21-8-6-17-15(16-2)18-10-12-4-5-13-14(9-12)20-11-19-13/h3-5,9H,1,6-8,10-11H2,2H3,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 307.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111844851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).