1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine

C17H23N3S — CID 110950242

IUPAC1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NC(C)c1ccccc1
InChIInChI=1S/C17H23N3S/c1-4-18-17(19-12-16-11-10-13(2)21-16)20-14(3)15-8-6-5-7-9-15/h5-11,14H,4,12H2,1-3H3,(H2,18,19,20)
InChIKeyJSZKPHWYQIESOV-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.87
Rot. Bonds5

About 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine (PubChem CID 110950242) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine
PubChem CID110950242
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NC(C)c1ccccc1
InChIInChI=1S/C17H23N3S/c1-4-18-17(19-12-16-11-10-13(2)21-16)20-14(3)15-8-6-5-7-9-15/h5-11,14H,4,12H2,1-3H3,(H2,18,19,20)
InChIKeyJSZKPHWYQIESOV-UHFFFAOYSA-N
XLogP3.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947847
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111665158
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine
CID 110949054
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110950311
N-[(5-methylthiophen-2-yl)methyl]-1-phenylethanamine
CID 4715520
1-ethyl-3-(1-phenylethyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111545655
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948477
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948438
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950275

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine (CID 110950242) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine is CCN/C(=N\Cc1ccc(C)s1)NC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine?
The InChIKey is JSZKPHWYQIESOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-4-18-17(19-12-16-11-10-13(2)21-16)20-14(3)15-8-6-5-7-9-15/h5-11,14H,4,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine?
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine has a molecular weight of 301.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110950242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).