3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid

C13H15BrN2O3S — CID 106430532

IUPAC3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
SMILESC=CCSCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H15BrN2O3S/c1-2-7-20-8-6-15-13(19)16-11-9(12(17)18)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,17,18)(H2,15,16,19)
InChIKeyGHONKMWGRAXZAQ-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.19
Rot. Bonds7

About 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid

3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid (PubChem CID 106430532) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
PubChem CID106430532
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
SMILESC=CCSCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H15BrN2O3S/c1-2-7-20-8-6-15-13(19)16-11-9(12(17)18)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,17,18)(H2,15,16,19)
InChIKeyGHONKMWGRAXZAQ-UHFFFAOYSA-N
XLogP3.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430402
2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430779
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 63113652
3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
CID 106216130
3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
CID 63113661
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63113630
3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 63113662
2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
CID 120549653
2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106433213
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
CID 106430641
2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429382

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid (CID 106430532) is 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid is C=CCSCCNC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The InChIKey is GHONKMWGRAXZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-2-7-20-8-6-15-13(19)16-11-9(12(17)18)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid has a molecular weight of 359.25 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106430532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).