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

C18H27IN4O2S — CID 111987838

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-5-19-18(21-11-17-22-12(3)13(4)25-17)20-10-14-7-8-15(23)16(9-14)24-6-2;/h7-9,23H,5-6,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyVPKGCCCWPFRFTN-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.74
Rot. Bonds7

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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111987838) has the molecular formula C18H27IN4O2S and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111987838
Molecular FormulaC18H27IN4O2S
Molecular Weight490.41 g/mol
Exact Mass490.09
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-5-19-18(21-11-17-22-12(3)13(4)25-17)20-10-14-7-8-15(23)16(9-14)24-6-2;/h7-9,23H,5-6,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyVPKGCCCWPFRFTN-UHFFFAOYSA-N
XLogP3.74
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111977643
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111988010
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111987801
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774455
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111775845
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532155
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776837
2-[(5-chlorothiophen-2-yl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 119163143
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524651
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109428602
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522244
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111987838) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NCc1nc(C)c(C)s1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is VPKGCCCWPFRFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.HI/c1-5-19-18(21-11-17-22-12(3)13(4)25-17)20-10-14-7-8-15(23)16(9-14)24-6-2;/h7-9,23H,5-6,10-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111987838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).