methyl 2-(acetylcarbamothioylamino)benzoate

C11H12N2O3S — CID 833655

IUPACmethyl 2-(acetylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(C)=O
InChIInChI=1S/C11H12N2O3S/c1-7(14)12-11(17)13-9-6-4-3-5-8(9)10(15)16-2/h3-6H,1-2H3,(H2,12,13,14,17)
InChIKeyQPGMVJHNIHMEEO-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.31
Rot. Bonds2

About methyl 2-(acetylcarbamothioylamino)benzoate

methyl 2-(acetylcarbamothioylamino)benzoate (PubChem CID 833655) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-(acetylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(acetylcarbamothioylamino)benzoate
PubChem CID833655
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Namemethyl 2-(acetylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(C)=O
InChIInChI=1S/C11H12N2O3S/c1-7(14)12-11(17)13-9-6-4-3-5-8(9)10(15)16-2/h3-6H,1-2H3,(H2,12,13,14,17)
InChIKeyQPGMVJHNIHMEEO-UHFFFAOYSA-N
XLogP1.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-methylanthranilate
CID 6826
Methyl n-acetylanthranilate
CID 17623
Ethyl N-methylanthranilate
CID 101365
Methyl n-formylanthranilate
CID 162458
Methyl N,N-dimethylanthranilate
CID 82336
Ethyl N-ethylanthranilate
CID 61980
Isobutyl N-methylanthranilate
CID 522171
2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
Methyl 2-[(2-methyl-1-oxopropyl)amino]benzoate
CID 829361
Ethyl 4-({[(2-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
CID 881603

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetylcarbamothioylamino)benzoate?
The IUPAC name of methyl 2-(acetylcarbamothioylamino)benzoate (CID 833655) is methyl 2-(acetylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 2-(acetylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 2-(acetylcarbamothioylamino)benzoate is COC(=O)c1ccccc1NC(=S)NC(C)=O.
What is the InChIKey of methyl 2-(acetylcarbamothioylamino)benzoate?
The InChIKey is QPGMVJHNIHMEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-7(14)12-11(17)13-9-6-4-3-5-8(9)10(15)16-2/h3-6H,1-2H3,(H2,12,13,14,17).
What are the key properties of methyl 2-(acetylcarbamothioylamino)benzoate?
methyl 2-(acetylcarbamothioylamino)benzoate has a molecular weight of 252.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetylcarbamothioylamino)benzoate is sourced from PubChem (CID 833655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).