1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C16H20FN3S2 — CID 111567411

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccc(F)cc1)NCc1ccc(C)s1
InChIInChI=1S/C16H20FN3S2/c1-12-3-6-15(22-12)11-20-16(18-2)19-9-10-21-14-7-4-13(17)5-8-14/h3-8H,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyCANHKCHOSPDISY-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.65
Rot. Bonds6

About 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111567411) has the molecular formula C16H20FN3S2 and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111567411
Molecular FormulaC16H20FN3S2
Molecular Weight337.49 g/mol
Exact Mass337.11
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccc(F)cc1)NCc1ccc(C)s1
InChIInChI=1S/C16H20FN3S2/c1-12-3-6-15(22-12)11-20-16(18-2)19-9-10-21-14-7-4-13(17)5-8-14/h3-8H,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyCANHKCHOSPDISY-UHFFFAOYSA-N
XLogP3.65
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.65
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-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899117
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111714014
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111827272
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981236
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111567503
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111567421
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111567411) is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCSc1ccc(F)cc1)NCc1ccc(C)s1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is CANHKCHOSPDISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S2/c1-12-3-6-15(22-12)11-20-16(18-2)19-9-10-21-14-7-4-13(17)5-8-14/h3-8H,9-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 337.49 g/mol, XLogP of 3.65, 6 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]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111567411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).