[3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid

C11H16BN3O3S — CID 156666117

IUPAC[3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid
SMILESCNC(=S)NCCNC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C11H16BN3O3S/c1-13-11(19)15-6-5-14-10(16)8-3-2-4-9(7-8)12(17)18/h2-4,7,17-18H,5-6H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyIWUOOZVZZIIJEB-UHFFFAOYSA-N
MW281.15 g/mol
LogP-1.81
Rot. Bonds5

About [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid

[3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid (PubChem CID 156666117) has the molecular formula C11H16BN3O3S and a molecular weight of 281.15 g/mol. Its IUPAC name is [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid
PubChem CID156666117
Molecular FormulaC11H16BN3O3S
Molecular Weight281.15 g/mol
Exact Mass281.10
IUPAC Name[3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid
SMILESCNC(=S)NCCNC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C11H16BN3O3S/c1-13-11(19)15-6-5-14-10(16)8-3-2-4-9(7-8)12(17)18/h2-4,7,17-18H,5-6H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyIWUOOZVZZIIJEB-UHFFFAOYSA-N
XLogP-1.81
TPSA93.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethylcarbamoyl)phenyl]boronic acid
CID 3607123
[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741409
[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741408
1-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
CID 69320035
(3-carbonofluoridoylphenyl)boronic acid
CID 140808233
N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
CID 111117528
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
3-N,3-N-dimethyl-1-N-[2-(methylamino)ethyl]benzene-1,3-dicarboxamide
CID 119504359
N-[2-(methylcarbamoylamino)ethyl]benzamide
CID 47152136
[3-(3-methylbutanoyl)phenyl]boronic acid
CID 74788598
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655

Frequently Asked Questions

What is the IUPAC name of [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid (CID 156666117) is [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid is CNC(=S)NCCNC(=O)c1cccc(B(O)O)c1.
What is the InChIKey of [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid?
The InChIKey is IWUOOZVZZIIJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN3O3S/c1-13-11(19)15-6-5-14-10(16)8-3-2-4-9(7-8)12(17)18/h2-4,7,17-18H,5-6H2,1H3,(H,14,16)(H2,13,15,19).
What are the key properties of [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid?
[3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 281.15 g/mol, XLogP of -1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(methylcarbamothioylamino)ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 156666117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).