1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine

C18H21N5O2S — CID 111379205

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O2S/c1-2-19-17(21-10-14-11-23-7-8-26-18(23)22-14)20-6-5-13-3-4-15-16(9-13)25-12-24-15/h3-4,7-9,11H,2,5-6,10,12H2,1H3,(H2,19,20,21)
InChIKeyDRFQQPWABZUGJC-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine (PubChem CID 111379205) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
PubChem CID111379205
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O2S/c1-2-19-17(21-10-14-11-23-7-8-26-18(23)22-14)20-6-5-13-3-4-15-16(9-13)25-12-24-15/h3-4,7-9,11H,2,5-6,10,12H2,1H3,(H2,19,20,21)
InChIKeyDRFQQPWABZUGJC-UHFFFAOYSA-N
XLogP2.42
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111229277
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
CID 111245832
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
CID 111843735
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970576
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111776088
1-tert-butyl-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 110965922
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111776095
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111243953
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
CID 111270314
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-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
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]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine (CID 111379205) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine is CCN/C(=N\Cc1cn2ccsc2n1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The InChIKey is DRFQQPWABZUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-2-19-17(21-10-14-11-23-7-8-26-18(23)22-14)20-6-5-13-3-4-15-16(9-13)25-12-24-15/h3-4,7-9,11H,2,5-6,10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine has a molecular weight of 371.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine is sourced from PubChem (CID 111379205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).