1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine

C17H23N3S — CID 111941351

IUPAC1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1cccc(C)c1
InChIInChI=1S/C17H23N3S/c1-3-18-17(20-12-16-8-10-21-13-16)19-9-7-15-6-4-5-14(2)11-15/h4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H2,18,19,20)
InChIKeyKICCERBQVVVKDY-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.35
Rot. Bonds6

About 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111941351) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111941351
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1cccc(C)c1
InChIInChI=1S/C17H23N3S/c1-3-18-17(20-12-16-8-10-21-13-16)19-9-7-15-6-4-5-14(2)11-15/h4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H2,18,19,20)
InChIKeyKICCERBQVVVKDY-UHFFFAOYSA-N
XLogP3.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.35
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-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111178642
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111937927
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111941351) is 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCCc1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is KICCERBQVVVKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-3-18-17(20-12-16-8-10-21-13-16)19-9-7-15-6-4-5-14(2)11-15/h4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 301.46 g/mol, XLogP of 3.35, 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-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111941351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).