1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine

C18H25N3OS — CID 111665158

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(O)c1ccccc1
InChIInChI=1S/C18H25N3OS/c1-3-19-18(21-13-16-10-9-14(2)23-16)20-12-11-17(22)15-7-5-4-6-8-15/h4-10,17,22H,3,11-13H2,1-2H3,(H2,19,20,21)
InChIKeySSOKSSYNHDZRKH-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.24
Rot. Bonds7

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111665158) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111665158
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(O)c1ccccc1
InChIInChI=1S/C18H25N3OS/c1-3-19-18(21-13-16-10-9-14(2)23-16)20-12-11-17(22)15-7-5-4-6-8-15/h4-10,17,22H,3,11-13H2,1-2H3,(H2,19,20,21)
InChIKeySSOKSSYNHDZRKH-UHFFFAOYSA-N
XLogP3.24
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.24
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-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110950242
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999457
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665669
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111361457
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111665060
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111665598
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898979
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194293
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111702011

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111665158) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCCC(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is SSOKSSYNHDZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-19-18(21-13-16-10-9-14(2)23-16)20-12-11-17(22)15-7-5-4-6-8-15/h4-10,17,22H,3,11-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 331.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111665158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).