1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C14H22IN3S — CID 111089507

IUPAC1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\N)Nc1cccc(CC)c1.I
InChIInChI=1S/C14H21N3S.HI/c1-3-9-18-10-8-16-14(15)17-13-7-5-6-12(4-2)11-13;/h3,5-7,11H,1,4,8-10H2,2H3,(H3,15,16,17);1H
InChIKeyRQPJPUHVALJGNE-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.51
Rot. Bonds7

About 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111089507) has the molecular formula C14H22IN3S and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111089507
Molecular FormulaC14H22IN3S
Molecular Weight391.32 g/mol
Exact Mass391.06
IUPAC Name1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\N)Nc1cccc(CC)c1.I
InChIInChI=1S/C14H21N3S.HI/c1-3-9-18-10-8-16-14(15)17-13-7-5-6-12(4-2)11-13;/h3,5-7,11H,1,4,8-10H2,2H3,(H3,15,16,17);1H
InChIKeyRQPJPUHVALJGNE-UHFFFAOYSA-N
XLogP3.51
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111089535
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276
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-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074960

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111089507) is 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCC/N=C(\N)Nc1cccc(CC)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is RQPJPUHVALJGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S.HI/c1-3-9-18-10-8-16-14(15)17-13-7-5-6-12(4-2)11-13;/h3,5-7,11H,1,4,8-10H2,2H3,(H3,15,16,17);1H.
What are the key properties of 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111089507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).