1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine

C18H25N3OS — CID 111957039

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccccc2COC)s1
InChIInChI=1S/C18H25N3OS/c1-4-16-9-10-17(23-16)12-21-18(19-2)20-11-14-7-5-6-8-15(14)13-22-3/h5-10H,4,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyGYHVUYBVANJGQP-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.32
Rot. Bonds7

About 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine

1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111957039) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111957039
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccccc2COC)s1
InChIInChI=1S/C18H25N3OS/c1-4-16-9-10-17(23-16)12-21-18(19-2)20-11-14-7-5-6-8-15(14)13-22-3/h5-10H,4,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyGYHVUYBVANJGQP-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.32
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'}

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339154
1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111957788
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670
N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928531
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979997
1-[(2-ethylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111635612
1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964518
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126308

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine (CID 111957039) is 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine is CCc1ccc(CN/C(=N\C)NCc2ccccc2COC)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is GYHVUYBVANJGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-4-16-9-10-17(23-16)12-21-18(19-2)20-11-14-7-5-6-8-15(14)13-22-3/h5-10H,4,11-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 331.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111957039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).