1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C18H24N4O2S — CID 111846383

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCc2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C18H24N4O2S/c1-4-14-12(2)25-17(22-14)7-8-20-18(19-3)21-10-13-5-6-15-16(9-13)24-11-23-15/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyGFPCONOEMCZWDK-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.65
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 111846383) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID111846383
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCc2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C18H24N4O2S/c1-4-14-12(2)25-17(22-14)7-8-20-18(19-3)21-10-13-5-6-15-16(9-13)24-11-23-15/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyGFPCONOEMCZWDK-UHFFFAOYSA-N
XLogP2.65
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111176524
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233372
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182713
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230707
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406562
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-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111844292
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111174810
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 111846383) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCc1nc(CCN/C(=N\C)NCc2ccc3c(c2)OCO3)sc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is GFPCONOEMCZWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-14-12(2)25-17(22-14)7-8-20-18(19-3)21-10-13-5-6-15-16(9-13)24-11-23-15/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 360.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111846383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).