ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate

C20H24N2O3S — CID 133154711

IUPACethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(C)COc2ccccc2C)c1
InChIInChI=1S/C20H24N2O3S/c1-4-24-19(23)16-9-7-10-17(12-16)22-20(26)21-15(3)13-25-18-11-6-5-8-14(18)2/h5-12,15H,4,13H2,1-3H3,(H2,21,22,26)
InChIKeyAALWAIVOCQLOEP-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate

ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate (PubChem CID 133154711) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
PubChem CID133154711
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(C)COc2ccccc2C)c1
InChIInChI=1S/C20H24N2O3S/c1-4-24-19(23)16-9-7-10-17(12-16)22-20(26)21-15(3)13-25-18-11-6-5-8-14(18)2/h5-12,15H,4,13H2,1-3H3,(H2,21,22,26)
InChIKeyAALWAIVOCQLOEP-UHFFFAOYSA-N
XLogP3.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.93
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

1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
1-(2-ethoxyphenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706087
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate (CID 133154711) is ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NC(C)COc2ccccc2C)c1.
What is the InChIKey of ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate?
The InChIKey is AALWAIVOCQLOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-24-19(23)16-9-7-10-17(12-16)22-20(26)21-15(3)13-25-18-11-6-5-8-14(18)2/h5-12,15H,4,13H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate?
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate has a molecular weight of 372.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate is sourced from PubChem (CID 133154711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).