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

C18H22FN3O2S — CID 111027870

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCSc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H22FN3O2S/c1-23-16-9-6-14(12-17(16)24-2)22-18(20)21-10-3-11-25-15-7-4-13(19)5-8-15/h4-9,12H,3,10-11H2,1-2H3,(H3,20,21,22)
InChIKeyHCDBTIWNHAEFGX-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.75
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 111027870) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID111027870
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCSc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H22FN3O2S/c1-23-16-9-6-14(12-17(16)24-2)22-18(20)21-10-3-11-25-15-7-4-13(19)5-8-15/h4-9,12H,3,10-11H2,1-2H3,(H3,20,21,22)
InChIKeyHCDBTIWNHAEFGX-UHFFFAOYSA-N
XLogP3.75
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.75
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-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 111027870) is 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is COc1ccc(N/C(N)=N/CCCSc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is HCDBTIWNHAEFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-23-16-9-6-14(12-17(16)24-2)22-18(20)21-10-3-11-25-15-7-4-13(19)5-8-15/h4-9,12H,3,10-11H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 363.46 g/mol, XLogP of 3.75, 8 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-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 111027870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).