propyl 4-(butanoylcarbamothioylamino)benzoate

C15H20N2O3S — CID 2187200

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

About propyl 4-(butanoylcarbamothioylamino)benzoate

propyl 4-(butanoylcarbamothioylamino)benzoate (PubChem CID 2187200) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is propyl 4-(butanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(butanoylcarbamothioylamino)benzoate
PubChem CID2187200
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namepropyl 4-(butanoylcarbamothioylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)CCC)cc1
InChIInChI=1S/C15H20N2O3S/c1-3-5-13(18)17-15(21)16-12-8-6-11(7-9-12)14(19)20-10-4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,18,21)
InChIKeyZQNFNSBQPOCCFR-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
CID 17179261
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527
propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
CID 2279265
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189211
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
CID 22778583

Frequently Asked Questions

What is the IUPAC name of propyl 4-(butanoylcarbamothioylamino)benzoate?
The IUPAC name of propyl 4-(butanoylcarbamothioylamino)benzoate (CID 2187200) is propyl 4-(butanoylcarbamothioylamino)benzoate.
What is the SMILES notation for propyl 4-(butanoylcarbamothioylamino)benzoate?
The canonical SMILES for propyl 4-(butanoylcarbamothioylamino)benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)CCC)cc1.
What is the InChIKey of propyl 4-(butanoylcarbamothioylamino)benzoate?
The InChIKey is ZQNFNSBQPOCCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-5-13(18)17-15(21)16-12-8-6-11(7-9-12)14(19)20-10-4-2/h6-9H,3-5,10H2,1-2H3,(H2,16,17,18,21).
What are the key properties of propyl 4-(butanoylcarbamothioylamino)benzoate?
propyl 4-(butanoylcarbamothioylamino)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 propyl 4-(butanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 2187200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).