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

C18H24N4O2S — CID 111776088

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N4O2S/c1-4-19-18(21-10-17-12(2)22-13(3)25-17)20-8-7-14-5-6-15-16(9-14)24-11-23-15/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyIHZZXWDZPUYGJY-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.79
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine (PubChem CID 111776088) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
PubChem CID111776088
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N4O2S/c1-4-19-18(21-10-17-12(2)22-13(3)25-17)20-8-7-14-5-6-15-16(9-14)24-11-23-15/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyIHZZXWDZPUYGJY-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111776095
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970576
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111843934
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111592949
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111379166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine (CID 111776088) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1sc(C)nc1C)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
The InChIKey is IHZZXWDZPUYGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-19-18(21-10-17-12(2)22-13(3)25-17)20-8-7-14-5-6-15-16(9-14)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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine has a molecular weight of 360.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111776088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).