1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine

C17H27N3OS — CID 111664962

IUPAC1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N/CCC(O)c1ccccc1)NCC
InChIInChI=1S/C17H27N3OS/c1-3-13-22-14-12-20-17(18-4-2)19-11-10-16(21)15-8-6-5-7-9-15/h3,5-9,16,21H,1,4,10-14H2,2H3,(H2,18,19,20)
InChIKeyKYOSTYLMMVRTQV-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.58
Rot. Bonds10

About 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine

1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111664962) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111664962
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N/CCC(O)c1ccccc1)NCC
InChIInChI=1S/C17H27N3OS/c1-3-13-22-14-12-20-17(18-4-2)19-11-10-16(21)15-8-6-5-7-9-15/h3,5-9,16,21H,1,4,10-14H2,2H3,(H2,18,19,20)
InChIKeyKYOSTYLMMVRTQV-UHFFFAOYSA-N
XLogP2.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 111227718
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 109491262
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111665389
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111665070
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111702929
2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665790
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702928
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111672960
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665832
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111230238
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111664964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111664962) is 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N/CCC(O)c1ccccc1)NCC.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is KYOSTYLMMVRTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-3-13-22-14-12-20-17(18-4-2)19-11-10-16(21)15-8-6-5-7-9-15/h3,5-9,16,21H,1,4,10-14H2,2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 321.49 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111664962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).