2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid

C12H15FN2O2S — CID 84749651

IUPAC2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
SMILESCc1cc(C(C(N)=S)N(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O2S/c1-7-5-8(3-4-9(7)13)11(12(14)18)15(2)6-10(16)17/h3-5,11H,6H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyGHJJKODLLFFELZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.48
Rot. Bonds5

About 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid

2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid (PubChem CID 84749651) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
PubChem CID84749651
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
SMILESCc1cc(C(C(N)=S)N(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O2S/c1-7-5-8(3-4-9(7)13)11(12(14)18)15(2)6-10(16)17/h3-5,11H,6H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyGHJJKODLLFFELZ-UHFFFAOYSA-N
XLogP1.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-1-(3,4-dimethoxyphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749604
2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84758204
2-[[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749657
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749032
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938269
3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
CID 112508985
2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749017
2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 47000128
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid (CID 84749651) is 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid is Cc1cc(C(C(N)=S)N(C)CC(=O)O)ccc1F.
What is the InChIKey of 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
The InChIKey is GHJJKODLLFFELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-7-5-8(3-4-9(7)13)11(12(14)18)15(2)6-10(16)17/h3-5,11H,6H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid?
2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid is sourced from PubChem (CID 84749651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).