ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate

C16H22N2O3S — CID 19189202

IUPACethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O3S/c1-5-21-14(20)11-6-8-12(9-7-11)17-15(22)18-13(19)10-16(2,3)4/h6-9H,5,10H2,1-4H3,(H2,17,18,19,22)
InChIKeyWPIOGGWQMGDWJU-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.11
Rot. Bonds4

About ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate

ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate (PubChem CID 19189202) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
PubChem CID19189202
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O3S/c1-5-21-14(20)11-6-8-12(9-7-11)17-15(22)18-13(19)10-16(2,3)4/h6-9H,5,10H2,1-4H3,(H2,17,18,19,22)
InChIKeyWPIOGGWQMGDWJU-UHFFFAOYSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189211
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate (CID 19189202) is ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
The InChIKey is WPIOGGWQMGDWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-5-21-14(20)11-6-8-12(9-7-11)17-15(22)18-13(19)10-16(2,3)4/h6-9H,5,10H2,1-4H3,(H2,17,18,19,22).
What are the key properties of ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate has a molecular weight of 322.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 19189202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).