ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate

C23H30N2O2S — CID 100746949

IUPACethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c1C
InChIInChI=1S/C23H30N2O2S/c1-7-27-22(26)19-9-8-10-20(17(19)6)24-23(28)25-21(14(2)3)18-12-11-15(4)13-16(18)5/h8-14,21H,7H2,1-6H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyUWYKAPBDYBEKDT-NRFANRHFSA-N
MW398.57 g/mol
LogP5.47
Rot. Bonds6

About ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate

ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate (PubChem CID 100746949) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
PubChem CID100746949
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Nameethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c1C
InChIInChI=1S/C23H30N2O2S/c1-7-27-22(26)19-9-8-10-20(17(19)6)24-23(28)25-21(14(2)3)18-12-11-15(4)13-16(18)5/h8-14,21H,7H2,1-6H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyUWYKAPBDYBEKDT-NRFANRHFSA-N
XLogP5.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.47
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-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100619540
ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
CID 100656864
ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 132653597
ethyl 2-methyl-3-[(4-methyl-4-phenylpentan-2-yl)carbamothioylamino]benzoate
CID 133154925
ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 133215531
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate (CID 100746949) is ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c1C.
What is the InChIKey of ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate?
The InChIKey is UWYKAPBDYBEKDT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-7-27-22(26)19-9-8-10-20(17(19)6)24-23(28)25-21(14(2)3)18-12-11-15(4)13-16(18)5/h8-14,21H,7H2,1-6H3,(H2,24,25,28)/t21-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate?
ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate has a molecular weight of 398.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100746949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).