[3-(ethylcarbamothioylamino)phenyl]boronic acid

C9H13BN2O2S — CID 46738731

IUPAC[3-(ethylcarbamothioylamino)phenyl]boronic acid
SMILESCCNC(=S)Nc1cccc(B(O)O)c1
InChIInChI=1S/C9H13BN2O2S/c1-2-11-9(15)12-8-5-3-4-7(6-8)10(13)14/h3-6,13-14H,2H2,1H3,(H2,11,12,15)
InChIKeyXBGBWHPPZYSGNM-UHFFFAOYSA-N
MW224.09 g/mol
LogP-0.33
Rot. Bonds3

About [3-(ethylcarbamothioylamino)phenyl]boronic acid

[3-(ethylcarbamothioylamino)phenyl]boronic acid (PubChem CID 46738731) has the molecular formula C9H13BN2O2S and a molecular weight of 224.09 g/mol. Its IUPAC name is [3-(ethylcarbamothioylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(ethylcarbamothioylamino)phenyl]boronic acid
PubChem CID46738731
Molecular FormulaC9H13BN2O2S
Molecular Weight224.09 g/mol
Exact Mass224.08
IUPAC Name[3-(ethylcarbamothioylamino)phenyl]boronic acid
SMILESCCNC(=S)Nc1cccc(B(O)O)c1
InChIInChI=1S/C9H13BN2O2S/c1-2-11-9(15)12-8-5-3-4-7(6-8)10(13)14/h3-6,13-14H,2H2,1H3,(H2,11,12,15)
InChIKeyXBGBWHPPZYSGNM-UHFFFAOYSA-N
XLogP-0.33
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-3-ethylthiourea
CID 122416783
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-cyclohexylphenyl)-3-ethylthiourea
CID 142494199
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-(4-amino-3-hydroxyphenyl)-3-ethylthiourea
CID 166479239
[3-(methylsulfanylamino)phenyl]boronic acid
CID 143312158
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
1-ethyl-3-(2-oxochromen-6-yl)thiourea
CID 44586620
1-ethyl-3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]thiourea
CID 108784263
1-(4-bromo-3-methoxyphenyl)-3-ethylthiourea
CID 115672650

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamothioylamino)phenyl]boronic acid?
The IUPAC name of [3-(ethylcarbamothioylamino)phenyl]boronic acid (CID 46738731) is [3-(ethylcarbamothioylamino)phenyl]boronic acid.
What is the SMILES notation for [3-(ethylcarbamothioylamino)phenyl]boronic acid?
The canonical SMILES for [3-(ethylcarbamothioylamino)phenyl]boronic acid is CCNC(=S)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-(ethylcarbamothioylamino)phenyl]boronic acid?
The InChIKey is XBGBWHPPZYSGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O2S/c1-2-11-9(15)12-8-5-3-4-7(6-8)10(13)14/h3-6,13-14H,2H2,1H3,(H2,11,12,15).
What are the key properties of [3-(ethylcarbamothioylamino)phenyl]boronic acid?
[3-(ethylcarbamothioylamino)phenyl]boronic acid has a molecular weight of 224.09 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamothioylamino)phenyl]boronic acid is sourced from PubChem (CID 46738731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).