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

C19H24FN3O2S — CID 111567549

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
SMILESC/N=C(\NCCSc1ccc(F)cc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24FN3O2S/c1-21-19(22-10-11-26-16-7-5-15(20)6-8-16)23-13-14-4-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23)
InChIKeyVJFCMDRPVNENHB-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.30
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine (PubChem CID 111567549) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
PubChem CID111567549
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
SMILESC/N=C(\NCCSc1ccc(F)cc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24FN3O2S/c1-21-19(22-10-11-26-16-7-5-15(20)6-8-16)23-13-14-4-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23)
InChIKeyVJFCMDRPVNENHB-UHFFFAOYSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.30
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567443
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111567421
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111201922
2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111375784
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide
CID 111200599
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111203047
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111200781

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine (CID 111567549) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine is C/N=C(\NCCSc1ccc(F)cc1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine?
The InChIKey is VJFCMDRPVNENHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c1-21-19(22-10-11-26-16-7-5-15(20)6-8-16)23-13-14-4-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine?
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine has a molecular weight of 377.49 g/mol, XLogP of 3.30, 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)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine is sourced from PubChem (CID 111567549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).