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

C₂₃H₃₀N₂O₂S — CID 100746949

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 Name: Ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
• PubChem CID: 100746949
• Molecular Formula: C₂₃H₃₀N₂O₂S
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.20
• IUPAC Name: ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
• SMILES: CCOC(=O)c1cccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c1C
• InChI: 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
• InChIKey: UWYKAPBDYBEKDT-NRFANRHFSA-N
• XLogP: 5.47
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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).

Sources

• PubChem CID 100746949 — identifiers, structure, computed properties (public domain)

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