ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate

C20H24N2O3S — CID 133217099

IUPACethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)COc2ccccc2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-4-24-19(23)16-10-11-18(14(2)12-16)22-20(26)21-15(3)13-25-17-8-6-5-7-9-17/h5-12,15H,4,13H2,1-3H3,(H2,21,22,26)
InChIKeyDXLUOSVMCLSVKU-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate

ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate (PubChem CID 133217099) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
PubChem CID133217099
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)COc2ccccc2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-4-24-19(23)16-10-11-18(14(2)12-16)22-20(26)21-15(3)13-25-17-8-6-5-7-9-17/h5-12,15H,4,13H2,1-3H3,(H2,21,22,26)
InChIKeyDXLUOSVMCLSVKU-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

ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714231
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
CID 100732969
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750356
ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
CID 100770396

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate (CID 133217099) is ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NC(C)COc2ccccc2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate?
The InChIKey is DXLUOSVMCLSVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-24-19(23)16-10-11-18(14(2)12-16)22-20(26)21-15(3)13-25-17-8-6-5-7-9-17/h5-12,15H,4,13H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate?
ethyl 3-methyl-4-(1-phenoxypropan-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-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 133217099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).