ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate

C18H18N2O3S — CID 835098

IUPACethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-3-23-17(22)13-7-9-15(10-8-13)19-18(24)20-16(21)14-6-4-5-12(2)11-14/h4-11H,3H2,1-2H3,(H2,19,20,21,24)
InChIKeyULGWXOBGQNJZII-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate

ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate (PubChem CID 835098) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate
PubChem CID835098
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-3-23-17(22)13-7-9-15(10-8-13)19-18(24)20-16(21)14-6-4-5-12(2)11-14/h4-11H,3H2,1-2H3,(H2,19,20,21,24)
InChIKeyULGWXOBGQNJZII-UHFFFAOYSA-N
XLogP3.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate (CID 835098) is ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is ULGWXOBGQNJZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-23-17(22)13-7-9-15(10-8-13)19-18(24)20-16(21)14-6-4-5-12(2)11-14/h4-11H,3H2,1-2H3,(H2,19,20,21,24).
What are the key properties of ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 835098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).