1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine

C18H22FN3O2S — CID 111032776

IUPAC1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCSCc2ccccc2F)c1
InChIInChI=1S/C18H22FN3O2S/c1-23-14-7-8-17(24-2)16(11-14)22-18(20)21-9-10-25-12-13-5-3-4-6-15(13)19/h3-8,11H,9-10,12H2,1-2H3,(H3,20,21,22)
InChIKeyCRFWIAAJOAQJQP-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.50
Rot. Bonds8

About 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine (PubChem CID 111032776) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
PubChem CID111032776
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCSCc2ccccc2F)c1
InChIInChI=1S/C18H22FN3O2S/c1-23-14-7-8-17(24-2)16(11-14)22-18(20)21-9-10-25-12-13-5-3-4-6-15(13)19/h3-8,11H,9-10,12H2,1-2H3,(H3,20,21,22)
InChIKeyCRFWIAAJOAQJQP-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032792
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
CID 111805716
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-(2,5-dimethoxyphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069802
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875
N-(2,5-dimethoxyphenyl)-2-(2-fluorophenyl)acetamide
CID 1228251
2-[(2,3-difluorophenyl)methylsulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 26635675
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810172

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine (CID 111032776) is 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine is COc1ccc(OC)c(N/C(N)=N/CCSCc2ccccc2F)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is CRFWIAAJOAQJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-23-14-7-8-17(24-2)16(11-14)22-18(20)21-9-10-25-12-13-5-3-4-6-15(13)19/h3-8,11H,9-10,12H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 363.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 111032776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).