1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C18H26IN3OS — CID 111183329

IUPAC1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(CC)s1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-16-10-11-17(23-16)13-21-18(19-5-2)20-12-14-6-8-15(22-3)9-7-14;/h6-11H,4-5,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyCVXNHSBSHKXKCB-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.19
Rot. Bonds7

About 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111183329) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111183329
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(CC)s1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-16-10-11-17(23-16)13-21-18(19-5-2)20-12-14-6-8-15(22-3)9-7-14;/h6-11H,4-5,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyCVXNHSBSHKXKCB-UHFFFAOYSA-N
XLogP4.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181897
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898154
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111245284
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111183073
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111957528
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957786
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231518
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183345

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111183329) is 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(CC)s1.I.
What is the InChIKey of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CVXNHSBSHKXKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-4-16-10-11-17(23-16)13-21-18(19-5-2)20-12-14-6-8-15(22-3)9-7-14;/h6-11H,4-5,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111183329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).