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

C13H16N2O3S — CID 106430402

IUPAC2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
SMILESC=CCSCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-2-8-19-9-7-14-13(18)15-11-6-4-3-5-10(11)12(16)17/h2-6H,1,7-9H2,(H,16,17)(H2,14,15,18)
InChIKeyNDPAVEYHWKEWKR-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.43
Rot. Bonds7

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

2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid (PubChem CID 106430402) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
PubChem CID106430402
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
SMILESC=CCSCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-2-8-19-9-7-14-13(18)15-11-6-4-3-5-10(11)12(16)17/h2-6H,1,7-9H2,(H,16,17)(H2,14,15,18)
InChIKeyNDPAVEYHWKEWKR-UHFFFAOYSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.43
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-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430779
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
CID 120549653
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-(methylamino)-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106430283
2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid
CID 20608041
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
CID 106430641
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 79380563

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid (CID 106430402) is 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid is C=CCSCCNC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The InChIKey is NDPAVEYHWKEWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-8-19-9-7-14-13(18)15-11-6-4-3-5-10(11)12(16)17/h2-6H,1,7-9H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106430402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).