3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid

C13H16N2O3S — CID 890171

IUPAC3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid
SMILESCC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)11(18)15-12(19)14-9-6-4-5-8(7-9)10(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18,19)
InChIKeyAMCJLZIJFLLSOW-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.24
Rot. Bonds2

About 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid

3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid (PubChem CID 890171) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid
PubChem CID890171
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid
SMILESCC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)11(18)15-12(19)14-9-6-4-5-8(7-9)10(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18,19)
InChIKeyAMCJLZIJFLLSOW-UHFFFAOYSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Acetamidobenzoic acid
CID 48847
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CID 893266
Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
3-(Methylamino)benzoic acid
CID 283841
Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 701031
4-Thioureidobenzoic acid
CID 736216
3,5-Bis(acetylamino)benzoic acid
CID 49351
3-(3-Carboxypropanamido)benzoic acid
CID 757562
3-{[(4-Methylphenyl)carbamoyl]amino}benzoic acid
CID 4061431
3-(Benzoylamino)benzoic acid
CID 256617
Methyl 3-thioureidobenzoate
CID 726316
3-(2,2-Dimethylpropanamido)benzoic acid
CID 546440

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid?
The IUPAC name of 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid (CID 890171) is 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid is CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid?
The InChIKey is AMCJLZIJFLLSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(2,3)11(18)15-12(19)14-9-6-4-5-8(7-9)10(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18,19).
What are the key properties of 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid?
3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 890171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).