1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide

C18H24IN3OS — CID 111966660

IUPAC1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cc(-c2ccc(OC)cc2)cs1)NCC.I
InChIInChI=1S/C18H23N3OS.HI/c1-4-10-20-18(19-5-2)21-12-17-11-15(13-23-17)14-6-8-16(22-3)9-7-14;/h4,6-9,11,13H,1,5,10,12H2,2-3H3,(H2,19,20,21);1H
InChIKeyFHHURBIXQMDHHJ-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.28
Rot. Bonds7

About 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111966660) has the molecular formula C18H24IN3OS and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111966660
Molecular FormulaC18H24IN3OS
Molecular Weight457.38 g/mol
Exact Mass457.07
IUPAC Name1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cc(-c2ccc(OC)cc2)cs1)NCC.I
InChIInChI=1S/C18H23N3OS.HI/c1-4-10-20-18(19-5-2)21-12-17-11-15(13-23-17)14-6-8-16(22-3)9-7-14;/h4,6-9,11,13H,1,5,10,12H2,2-3H3,(H2,19,20,21);1H
InChIKeyFHHURBIXQMDHHJ-UHFFFAOYSA-N
XLogP4.28
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide
CID 111966690
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine
CID 111979489
1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111966594
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110980703
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136922401
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979840
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981866
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981876

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111966660) is 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1cc(-c2ccc(OC)cc2)cs1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is FHHURBIXQMDHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.HI/c1-4-10-20-18(19-5-2)21-12-17-11-15(13-23-17)14-6-8-16(22-3)9-7-14;/h4,6-9,11,13H,1,5,10,12H2,2-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 457.38 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111966660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).