1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine

C18H24N4O2S — CID 111517855

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
SMILESCCc1cnc(CCN/C(=N\C)N(C)Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H24N4O2S/c1-4-14-10-21-17(25-14)7-8-20-18(19-2)22(3)11-13-5-6-15-16(9-13)24-12-23-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,19,20)
InChIKeyPAACMVGPKALDOH-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.68
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111517855) 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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111517855
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
SMILESCCc1cnc(CCN/C(=N\C)N(C)Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H24N4O2S/c1-4-14-10-21-17(25-14)7-8-20-18(19-2)22(3)11-13-5-6-15-16(9-13)24-12-23-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,19,20)
InChIKeyPAACMVGPKALDOH-UHFFFAOYSA-N
XLogP2.68
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111514283
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 75512763
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
CID 119153524
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide
CID 71969307
3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111513944
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111533679
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319903

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine (CID 111517855) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine is CCc1cnc(CCN/C(=N\C)N(C)Cc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is PAACMVGPKALDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-14-10-21-17(25-14)7-8-20-18(19-2)22(3)11-13-5-6-15-16(9-13)24-12-23-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 360.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111517855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).