1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine

C17H20FN3O2S — CID 111811892

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCSc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H20FN3O2S/c1-22-15-8-5-13(11-16(15)23-2)21-17(19)20-9-10-24-14-6-3-12(18)4-7-14/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyPQRPXQHSTADULN-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.36
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine (PubChem CID 111811892) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
PubChem CID111811892
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCSc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H20FN3O2S/c1-22-15-8-5-13(11-16(15)23-2)21-17(19)20-9-10-24-14-6-3-12(18)4-7-14/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyPQRPXQHSTADULN-UHFFFAOYSA-N
XLogP3.36
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine (CID 111811892) is 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine is COc1ccc(N/C(N)=N/CCSc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
The InChIKey is PQRPXQHSTADULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-22-15-8-5-13(11-16(15)23-2)21-17(19)20-9-10-24-14-6-3-12(18)4-7-14/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine has a molecular weight of 349.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine is sourced from PubChem (CID 111811892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).