1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C15H24IN3OS — CID 111089535

IUPAC1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\N)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C15H23N3OS.HI/c1-4-10-20-11-9-17-15(16)18-13-5-7-14(8-6-13)19-12(2)3;/h4-8,12H,1,9-11H2,2-3H3,(H3,16,17,18);1H
InChIKeyKJTMECMPQIECTE-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.74
Rot. Bonds8

About 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111089535) has the molecular formula C15H24IN3OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111089535
Molecular FormulaC15H24IN3OS
Molecular Weight421.35 g/mol
Exact Mass421.07
IUPAC Name1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\N)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C15H23N3OS.HI/c1-4-10-20-11-9-17-15(16)18-13-5-7-14(8-6-13)19-12(2)3;/h4-8,12H,1,9-11H2,2-3H3,(H3,16,17,18);1H
InChIKeyKJTMECMPQIECTE-UHFFFAOYSA-N
XLogP3.74
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
1-(3-ethylphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111089507
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111823080
2-[2-(3,5-dimethylphenoxy)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111078554
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-(2-morpholin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024489
1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111812249

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111089535) is 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCC/N=C(\N)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is KJTMECMPQIECTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.HI/c1-4-10-20-11-9-17-15(16)18-13-5-7-14(8-6-13)19-12(2)3;/h4-8,12H,1,9-11H2,2-3H3,(H3,16,17,18);1H.
What are the key properties of 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 421.35 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111089535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).