butyl 4-(propanoylcarbamothioylamino)benzoate

C15H20N2O3S — CID 59787010

IUPACbutyl 4-(propanoylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)CC)cc1
InChIInChI=1S/C15H20N2O3S/c1-3-5-10-20-14(19)11-6-8-12(9-7-11)16-15(21)17-13(18)4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,18,21)
InChIKeyUWJIXWILWOXCGV-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.87
Rot. Bonds6

About butyl 4-(propanoylcarbamothioylamino)benzoate

butyl 4-(propanoylcarbamothioylamino)benzoate (PubChem CID 59787010) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is butyl 4-(propanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(propanoylcarbamothioylamino)benzoate
PubChem CID59787010
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namebutyl 4-(propanoylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(=O)CC)cc1
InChIInChI=1S/C15H20N2O3S/c1-3-5-10-20-14(19)11-6-8-12(9-7-11)16-15(21)17-13(18)4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,18,21)
InChIKeyUWJIXWILWOXCGV-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189211
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
butyl 4-(decanoylamino)benzoate
CID 3404776
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715

Frequently Asked Questions

What is the IUPAC name of butyl 4-(propanoylcarbamothioylamino)benzoate?
The IUPAC name of butyl 4-(propanoylcarbamothioylamino)benzoate (CID 59787010) is butyl 4-(propanoylcarbamothioylamino)benzoate.
What is the SMILES notation for butyl 4-(propanoylcarbamothioylamino)benzoate?
The canonical SMILES for butyl 4-(propanoylcarbamothioylamino)benzoate is CCCCOC(=O)c1ccc(NC(=S)NC(=O)CC)cc1.
What is the InChIKey of butyl 4-(propanoylcarbamothioylamino)benzoate?
The InChIKey is UWJIXWILWOXCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-5-10-20-14(19)11-6-8-12(9-7-11)16-15(21)17-13(18)4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,18,21).
What are the key properties of butyl 4-(propanoylcarbamothioylamino)benzoate?
butyl 4-(propanoylcarbamothioylamino)benzoate has a molecular weight of 308.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(propanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 59787010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).