ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate

C21H26N2O2S — CID 133154428

IUPACethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2cc(C)ccc2C)c1
InChIInChI=1S/C21H26N2O2S/c1-6-25-20(24)17-10-9-15(4)19(12-17)23-21(26)22-16(5)18-11-13(2)7-8-14(18)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26)
InChIKeyVEOPGABFXGKWBP-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.84
Rot. Bonds5

About ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate

ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate (PubChem CID 133154428) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
PubChem CID133154428
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Nameethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2cc(C)ccc2C)c1
InChIInChI=1S/C21H26N2O2S/c1-6-25-20(24)17-10-9-15(4)19(12-17)23-21(26)22-16(5)18-11-13(2)7-8-14(18)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26)
InChIKeyVEOPGABFXGKWBP-UHFFFAOYSA-N
XLogP4.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.84
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 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133154998
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
CID 100732969

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate (CID 133154428) is ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2cc(C)ccc2C)c1.
What is the InChIKey of ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is VEOPGABFXGKWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-6-25-20(24)17-10-9-15(4)19(12-17)23-21(26)22-16(5)18-11-13(2)7-8-14(18)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26).
What are the key properties of ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 370.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 133154428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).