1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine

C17H21N3OS — CID 111820248

IUPAC1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CC(C)Sc1ccccc1
InChIInChI=1S/C17H21N3OS/c1-13(22-14-8-4-3-5-9-14)12-19-17(18)20-15-10-6-7-11-16(15)21-2/h3-11,13H,12H2,1-2H3,(H3,18,19,20)
InChIKeyWJULFDRUZOYIQK-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.60
Rot. Bonds6

About 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine

1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111820248) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine
PubChem CID111820248
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CC(C)Sc1ccccc1
InChIInChI=1S/C17H21N3OS/c1-13(22-14-8-4-3-5-9-14)12-19-17(18)20-15-10-6-7-11-16(15)21-2/h3-11,13H,12H2,1-2H3,(H3,18,19,20)
InChIKeyWJULFDRUZOYIQK-UHFFFAOYSA-N
XLogP3.60
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
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

2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine
CID 111809596
1-(2,5-dimethoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111820249
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[2-(2-bromophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111752766
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314
2-(2-ethylhexyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111022489
1-(2-methoxyphenyl)-2-prop-2-ynylguanidine
CID 111031544
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111803130
2-[2-(2-fluorophenoxy)butyl]-1-(2-methoxyphenyl)guanidine
CID 111752680
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
ethyl N-[1-[[amino-(2-methoxyanilino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069529

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine (CID 111820248) is 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine is COc1ccccc1N/C(N)=N/CC(C)Sc1ccccc1.
What is the InChIKey of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is WJULFDRUZOYIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13(22-14-8-4-3-5-9-14)12-19-17(18)20-15-10-6-7-11-16(15)21-2/h3-11,13H,12H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine?
1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 315.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111820248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).