ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

C21H24N2O4S — CID 4945828

IUPACethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C21H24N2O4S/c1-4-26-20(25)15-9-11-16(12-10-15)22-21(28)23-19(24)17-7-5-6-8-18(17)27-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,22,23,24,28)
InChIKeyBNMOLGKYMYCWAQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.02
Rot. Bonds7

About ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 4945828) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID4945828
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C21H24N2O4S/c1-4-26-20(25)15-9-11-16(12-10-15)22-21(28)23-19(24)17-7-5-6-8-18(17)27-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,22,23,24,28)
InChIKeyBNMOLGKYMYCWAQ-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17218473
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 28640122
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945998
ethyl 4-[(2-propan-2-yloxybenzoyl)amino]benzoate
CID 17045515
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (CID 4945828) is ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is BNMOLGKYMYCWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-26-20(25)15-9-11-16(12-10-15)22-21(28)23-19(24)17-7-5-6-8-18(17)27-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,22,23,24,28).
What are the key properties of ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 400.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 4945828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).