1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine

C19H33N3OS — CID 111716588

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCC(CC)(CC)CCO
InChIInChI=1S/C19H33N3OS/c1-5-19(6-2,12-13-23)15-22-18(20-7-3)21-14-16-8-10-17(24-4)11-9-16/h8-11,23H,5-7,12-15H2,1-4H3,(H2,20,21,22)
InChIKeyOBLCJQHQARPZLD-UHFFFAOYSA-N
MW351.56 g/mol
LogP3.65
Rot. Bonds10

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111716588) has the molecular formula C19H33N3OS and a molecular weight of 351.56 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111716588
Molecular FormulaC19H33N3OS
Molecular Weight351.56 g/mol
Exact Mass351.23
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCC(CC)(CC)CCO
InChIInChI=1S/C19H33N3OS/c1-5-19(6-2,12-13-23)15-22-18(20-7-3)21-14-16-8-10-17(24-4)11-9-16/h8-11,23H,5-7,12-15H2,1-4H3,(H2,20,21,22)
InChIKeyOBLCJQHQARPZLD-UHFFFAOYSA-N
XLogP3.65
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111716574
2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716130
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111716270
1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
CID 111716610
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111716088
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850053
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111716558

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111716588) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(SC)cc1)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is OBLCJQHQARPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3OS/c1-5-19(6-2,12-13-23)15-22-18(20-7-3)21-14-16-8-10-17(24-4)11-9-16/h8-11,23H,5-7,12-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 351.56 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).