1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C18H27IN4O3S — CID 111524987

IUPAC1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCc1ncc(C)s1.I
InChIInChI=1S/C18H26N4O3S.HI/c1-6-19-18(22-11-17-20-9-12(2)26-17)21-10-14-15(24-4)7-13(23-3)8-16(14)25-5;/h7-9H,6,10-11H2,1-5H3,(H2,19,21,22);1H
InChIKeyYTEDAAYYYNOLOV-UHFFFAOYSA-N
MW506.41 g/mol
LogP3.35
Rot. Bonds8

About 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111524987) has the molecular formula C18H27IN4O3S and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111524987
Molecular FormulaC18H27IN4O3S
Molecular Weight506.41 g/mol
Exact Mass506.08
IUPAC Name1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCc1ncc(C)s1.I
InChIInChI=1S/C18H26N4O3S.HI/c1-6-19-18(22-11-17-20-9-12(2)26-17)21-10-14-15(24-4)7-13(23-3)8-16(14)25-5;/h7-9H,6,10-11H2,1-5H3,(H2,19,21,22);1H
InChIKeyYTEDAAYYYNOLOV-UHFFFAOYSA-N
XLogP3.35
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 53.35
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523068
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524651
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522544
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525504
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525049
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111982421
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111523152
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522337
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111525235
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111524987) is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCc1ncc(C)s1.I.
What is the InChIKey of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YTEDAAYYYNOLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.HI/c1-6-19-18(22-11-17-20-9-12(2)26-17)21-10-14-15(24-4)7-13(23-3)8-16(14)25-5;/h7-9H,6,10-11H2,1-5H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 506.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).