1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine

C18H25N3O2S — CID 134088801

IUPAC1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccs2)NCCO)c1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)13-6-7-16(23)15(11-13)21-17(19-8-9-22)20-12-14-5-4-10-24-14/h4-7,10-11,22-23H,8-9,12H2,1-3H3,(H2,19,20,21)
InChIKeyXUBKKZGHMJIYEG-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.30
Rot. Bonds5

About 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine

1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 134088801) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID134088801
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccs2)NCCO)c1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)13-6-7-16(23)15(11-13)21-17(19-8-9-22)20-12-14-5-4-10-24-14/h4-7,10-11,22-23H,8-9,12H2,1-3H3,(H2,19,20,21)
InChIKeyXUBKKZGHMJIYEG-UHFFFAOYSA-N
XLogP3.30
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 134088818
N-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 134088813
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 134099585
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine
CID 134121850
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
N,N'-bis(5-tert-butyl-2-hydroxyphenyl)oxamide
CID 10524086
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258739
N-(5-tert-butyl-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 43398038
1-amino-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 116513135
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109417753

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine (CID 134088801) is 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine is CC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccs2)NCCO)c1.
What is the InChIKey of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is XUBKKZGHMJIYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-18(2,3)13-6-7-16(23)15(11-13)21-17(19-8-9-22)20-12-14-5-4-10-24-14/h4-7,10-11,22-23H,8-9,12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 347.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 134088801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).