1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine

C16H21N3S — CID 111135395

IUPAC1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1ccccc1
InChIInChI=1S/C16H21N3S/c1-2-17-16(19-12-15-9-11-20-13-15)18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,2,8,10,12H2,1H3,(H2,17,18,19)
InChIKeyQCZSCCXOLBXUTH-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.05
Rot. Bonds6

About 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111135395) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111135395
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1ccccc1
InChIInChI=1S/C16H21N3S/c1-2-17-16(19-12-15-9-11-20-13-15)18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,2,8,10,12H2,1H3,(H2,17,18,19)
InChIKeyQCZSCCXOLBXUTH-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.05
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-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941351
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111938837
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111654976
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939100
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine (CID 111135395) is 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is QCZSCCXOLBXUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-17-16(19-12-15-9-11-20-13-15)18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,2,8,10,12H2,1H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 287.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111135395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).