ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate

C21H26N2O2S — CID 133215847

IUPACethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C21H26N2O2S/c1-4-25-20(24)18-13-10-15(2)19(14-18)23-21(26)22-16(3)11-12-17-8-6-5-7-9-17/h5-10,13-14,16H,4,11-12H2,1-3H3,(H2,22,23,26)
InChIKeyDJQOMPLIYOGSCG-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.48
Rot. Bonds7

About ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate

ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate (PubChem CID 133215847) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
PubChem CID133215847
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Nameethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C21H26N2O2S/c1-4-25-20(24)18-13-10-15(2)19(14-18)23-21(26)22-16(3)11-12-17-8-6-5-7-9-17/h5-10,13-14,16H,4,11-12H2,1-3H3,(H2,22,23,26)
InChIKeyDJQOMPLIYOGSCG-UHFFFAOYSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.48
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

ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
CID 133217099
ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
CID 133240212
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate (CID 133215847) is ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(C)c(NC(=S)NC(C)CCc2ccccc2)c1.
What is the InChIKey of ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate?
The InChIKey is DJQOMPLIYOGSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-4-25-20(24)18-13-10-15(2)19(14-18)23-21(26)22-16(3)11-12-17-8-6-5-7-9-17/h5-10,13-14,16H,4,11-12H2,1-3H3,(H2,22,23,26).
What are the key properties of ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate?
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate has a molecular weight of 370.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 133215847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).