1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine

C11H17N3OS — CID 111030340

IUPAC1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCSC)cc1
InChIInChI=1S/C11H17N3OS/c1-15-10-5-3-9(4-6-10)14-11(12)13-7-8-16-2/h3-6H,7-8H2,1-2H3,(H3,12,13,14)
InChIKeyCGVRVYIKBOCXGL-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.78
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine

1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine (PubChem CID 111030340) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
PubChem CID111030340
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCSC)cc1
InChIInChI=1S/C11H17N3OS/c1-15-10-5-3-9(4-6-10)14-11(12)13-7-8-16-2/h3-6H,7-8H2,1-2H3,(H3,12,13,14)
InChIKeyCGVRVYIKBOCXGL-UHFFFAOYSA-N
XLogP1.78
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(4-methoxyphenyl)-2-pent-3-enylguanidine
CID 111813726
2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
CID 111100364
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111092837
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine (CID 111030340) is 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine is COc1ccc(N/C(N)=N/CCSC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine?
The InChIKey is CGVRVYIKBOCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-15-10-5-3-9(4-6-10)14-11(12)13-7-8-16-2/h3-6H,7-8H2,1-2H3,(H3,12,13,14).
What are the key properties of 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine?
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine has a molecular weight of 239.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111030340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).