propan-2-yl 3-(carbamothioylamino)benzoate

C11H14N2O2S — CID 82030676

IUPACpropan-2-yl 3-(carbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1cccc(NC(N)=S)c1
InChIInChI=1S/C11H14N2O2S/c1-7(2)15-10(14)8-4-3-5-9(6-8)13-11(12)16/h3-7H,1-2H3,(H3,12,13,16)
InChIKeyUJIOBPFFPKSDEM-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.91
Rot. Bonds3

About propan-2-yl 3-(carbamothioylamino)benzoate

propan-2-yl 3-(carbamothioylamino)benzoate (PubChem CID 82030676) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is propan-2-yl 3-(carbamothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(carbamothioylamino)benzoate
PubChem CID82030676
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Namepropan-2-yl 3-(carbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1cccc(NC(N)=S)c1
InChIInChI=1S/C11H14N2O2S/c1-7(2)15-10(14)8-4-3-5-9(6-8)13-11(12)16/h3-7H,1-2H3,(H3,12,13,16)
InChIKeyUJIOBPFFPKSDEM-UHFFFAOYSA-N
XLogP1.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172
2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium
CID 163943844
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8603057
methyl 3-(carbamoylamino)benzoate
CID 2822841
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
propan-2-yl 3-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316640
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 8597716
N-[3-(carbamothioylamino)phenyl]-3-methylbenzamide
CID 169358288
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(carbamothioylamino)benzoate?
The IUPAC name of propan-2-yl 3-(carbamothioylamino)benzoate (CID 82030676) is propan-2-yl 3-(carbamothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 3-(carbamothioylamino)benzoate?
The canonical SMILES for propan-2-yl 3-(carbamothioylamino)benzoate is CC(C)OC(=O)c1cccc(NC(N)=S)c1.
What is the InChIKey of propan-2-yl 3-(carbamothioylamino)benzoate?
The InChIKey is UJIOBPFFPKSDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7(2)15-10(14)8-4-3-5-9(6-8)13-11(12)16/h3-7H,1-2H3,(H3,12,13,16).
What are the key properties of propan-2-yl 3-(carbamothioylamino)benzoate?
propan-2-yl 3-(carbamothioylamino)benzoate has a molecular weight of 238.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(carbamothioylamino)benzoate is sourced from PubChem (CID 82030676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).