1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine

C14H17N3S — CID 111026478

IUPAC1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2cccs2)c1
InChIInChI=1S/C14H17N3S/c1-2-11-5-3-6-12(9-11)17-14(15)16-10-13-7-4-8-18-13/h3-9H,2,10H2,1H3,(H3,15,16,17)
InChIKeyVXHBLZLTXDNYBG-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.24
Rot. Bonds4

About 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine

1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111026478) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111026478
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2cccs2)c1
InChIInChI=1S/C14H17N3S/c1-2-11-5-3-6-12(9-11)17-14(15)16-10-13-7-4-8-18-13/h3-9H,2,10H2,1H3,(H3,15,16,17)
InChIKeyVXHBLZLTXDNYBG-UHFFFAOYSA-N
XLogP3.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.24
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-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111026477
1-(3-ethylphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030708
2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111066974
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
1-(3-ethylphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119120632
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
1-(3-ethylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078093
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine (CID 111026478) is 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine is CCc1cccc(N/C(N)=N/Cc2cccs2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is VXHBLZLTXDNYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-11-5-3-6-12(9-11)17-14(15)16-10-13-7-4-8-18-13/h3-9H,2,10H2,1H3,(H3,15,16,17).
What are the key properties of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine?
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 259.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111026478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).