1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

C18H22FN3OS — CID 111567421

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCSc1ccc(F)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C18H22FN3OS/c1-20-18(22-13-14-4-3-5-16(12-14)23-2)21-10-11-24-17-8-6-15(19)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyKWYAYYZWNCOSPU-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111567421) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111567421
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCSc1ccc(F)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C18H22FN3OS/c1-20-18(22-13-14-4-3-5-16(12-14)23-2)21-10-11-24-17-8-6-15(19)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyKWYAYYZWNCOSPU-UHFFFAOYSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.29
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-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111311266
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
N-(4-fluorophenyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111251583
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249629
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567443
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111567421) is 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCCSc1ccc(F)cc1)NCc1cccc(OC)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is KWYAYYZWNCOSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-20-18(22-13-14-4-3-5-16(12-14)23-2)21-10-11-24-17-8-6-15(19)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 347.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111567421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).