3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid

C12H15FN2O3S — CID 112662729

IUPAC3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
SMILESCSCCN(C)C(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FN2O3S/c1-15(6-7-19-2)12(18)14-10-8(11(16)17)4-3-5-9(10)13/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRXVKTRXJICCPQB-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.35
Rot. Bonds5

About 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid

3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid (PubChem CID 112662729) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
PubChem CID112662729
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
SMILESCSCCN(C)C(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FN2O3S/c1-15(6-7-19-2)12(18)14-10-8(11(16)17)4-3-5-9(10)13/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRXVKTRXJICCPQB-UHFFFAOYSA-N
XLogP2.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
CID 81499070
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662679
3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
CID 63113132
2-[(2,6-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107688173
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
3-fluoro-2-(hydroxyamino)benzoic acid
CID 82863522
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776
2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458475
3-fluoro-2-hydrazinylbenzoic acid
CID 82007573
3-fluoro-2-[[2-(4-fluorophenyl)acetyl]amino]benzoic acid
CID 81497920
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid
CID 81497654

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid (CID 112662729) is 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid is CSCCN(C)C(=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
The InChIKey is RXVKTRXJICCPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-15(6-7-19-2)12(18)14-10-8(11(16)17)4-3-5-9(10)13/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid?
3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 112662729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).