ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate

C19H22N2O2S — CID 17298093

IUPACethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H22N2O2S/c1-4-23-18(22)15-6-5-7-17(12-15)21-19(24)20-16-10-8-14(9-11-16)13(2)3/h5-13H,4H2,1-3H3,(H2,20,21,24)
InChIKeyLBCJFUQBFLVSGV-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.80
Rot. Bonds5

About ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate

ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate (PubChem CID 17298093) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
PubChem CID17298093
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Nameethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H22N2O2S/c1-4-23-18(22)15-6-5-7-17(12-15)21-19(24)20-16-10-8-14(9-11-16)13(2)3/h5-13H,4H2,1-3H3,(H2,20,21,24)
InChIKeyLBCJFUQBFLVSGV-UHFFFAOYSA-N
XLogP4.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.80
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-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate (CID 17298093) is ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate?
The InChIKey is LBCJFUQBFLVSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-4-23-18(22)15-6-5-7-17(12-15)21-19(24)20-16-10-8-14(9-11-16)13(2)3/h5-13H,4H2,1-3H3,(H2,20,21,24).
What are the key properties of ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate?
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate has a molecular weight of 342.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17298093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).