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

C14H18IN3S — CID 111026477

IUPAC1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccs2)c1.I
InChIInChI=1S/C14H17N3S.HI/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);1H
InChIKeyVFLZQCCWPSEFNF-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.86
Rot. Bonds4

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

1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111026477) has the molecular formula C14H18IN3S and a molecular weight of 387.29 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111026477
Molecular FormulaC14H18IN3S
Molecular Weight387.29 g/mol
Exact Mass387.03
IUPAC Name1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccs2)c1.I
InChIInChI=1S/C14H17N3S.HI/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);1H
InChIKeyVFLZQCCWPSEFNF-UHFFFAOYSA-N
XLogP3.86
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111026478
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
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
1-(3-ethylphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119120632
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111026477) is 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2cccs2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VFLZQCCWPSEFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S.HI/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);1H.
What are the key properties of 1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 387.29 g/mol, XLogP of 3.86, 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;hydroiodide is sourced from PubChem (CID 111026477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).