1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine

C17H23N3S — CID 111937927

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(C)cc1C
InChIInChI=1S/C17H23N3S/c1-4-18-17(19-10-15-7-8-21-12-15)20-11-16-6-5-13(2)9-14(16)3/h5-9,12H,4,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyXXKAJJVAALFBDU-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.62
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine

1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111937927) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111937927
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(C)cc1C
InChIInChI=1S/C17H23N3S/c1-4-18-17(19-10-15-7-8-21-12-15)20-11-16-6-5-13(2)9-14(16)3/h5-9,12H,4,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyXXKAJJVAALFBDU-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111853428
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941351
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111938124
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111938317
1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941276
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
methyl N-[4-[[[[(2,4-dimethylphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111938714
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940329
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111671216
N-[(2,4-dimethylphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 60956605

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (CID 111937927) is 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is XXKAJJVAALFBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-4-18-17(19-10-15-7-8-21-12-15)20-11-16-6-5-13(2)9-14(16)3/h5-9,12H,4,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 301.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111937927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).