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

C18H25IN4O2S — CID 111776095

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H24N4O2S.HI/c1-4-19-18(21-10-17-22-12(2)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);1H
InChIKeyMMCKFRHXSIIAEJ-UHFFFAOYSA-N
MW488.40 g/mol
LogP3.40
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111776095) has the molecular formula C18H25IN4O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111776095
Molecular FormulaC18H25IN4O2S
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H24N4O2S.HI/c1-4-19-18(21-10-17-22-12(2)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);1H
InChIKeyMMCKFRHXSIIAEJ-UHFFFAOYSA-N
XLogP3.40
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 53.40
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111776088
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-methylguanidine;hydroiodide
CID 111379966
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-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111843934
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111380236
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
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-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111776095) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)s1)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MMCKFRHXSIIAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.HI/c1-4-19-18(21-10-17-22-12(2)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);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 3.40, 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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111776095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).