Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate

C₂₁H₂₆N₂O₂S — CID 100648134

About Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate

Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate (PubChem CID 100648134) has the molecular formula C₂₁H₂₆N₂O₂S and a molecular weight of 370.52 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate.

Molecular Properties

• Compound Name: Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
• PubChem CID: 100648134
• Molecular Formula: C₂₁H₂₆N₂O₂S
• Molecular Weight: 370.52 g/mol
• Exact Mass: 370.17
• IUPAC Name: ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
• SMILES: CCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1C
• InChI: InChI=1S/C21H26N2O2S/c1-6-25-20(24)18-8-7-9-19(15(18)4)23-21(26)22-16(5)17-11-10-13(2)12-14(17)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26)/t16-/m1/s1
• InChIKey: WPMBJCANSITBTP-MRXNPFEDSA-N
• XLogP: 4.84
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.52
LogP ≤ 5	4.84
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-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?

The IUPAC name of Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate (CID 100648134) is ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate.

What is the SMILES notation for Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?

The canonical SMILES for Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1C.

What is the InChIKey of Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?

The InChIKey is WPMBJCANSITBTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-6-25-20(24)18-8-7-9-19(15(18)4)23-21(26)22-16(5)17-11-10-13(2)12-14(17)3/h7-12,16H,6H2,1-5H3,(H2,22,23,26)/t16-/m1/s1.

What are the key properties of Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate?

Ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-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-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100648134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100648134 — identifiers, structure, computed properties (public domain)

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