propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate

C20H21ClN2O3S — CID 17179261

IUPACpropyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-2-13-26-19(25)15-7-10-16(11-8-15)22-20(27)23-18(24)12-9-14-5-3-4-6-17(14)21/h3-8,10-11H,2,9,12-13H2,1H3,(H2,22,23,24,27)
InChIKeyQMMCJONRSCREEY-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.35
Rot. Bonds7

About propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate

propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate (PubChem CID 17179261) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
PubChem CID17179261
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Namepropyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-2-13-26-19(25)15-7-10-16(11-8-15)22-20(27)23-18(24)12-9-14-5-3-4-6-17(14)21/h3-8,10-11H,2,9,12-13H2,1H3,(H2,22,23,24,27)
InChIKeyQMMCJONRSCREEY-UHFFFAOYSA-N
XLogP4.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.35
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-(butanoylcarbamothioylamino)benzoate
CID 2187200
3-(2-chlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17205269
N-butyl-4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17195445
N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17188117
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
CID 22778583
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
CID 17179432
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
3-(2-chlorophenyl)-N-(4-propoxyphenyl)propanamide
CID 17179035
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate?
The IUPAC name of propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate (CID 17179261) is propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2Cl)cc1.
What is the InChIKey of propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate?
The InChIKey is QMMCJONRSCREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-2-13-26-19(25)15-7-10-16(11-8-15)22-20(27)23-18(24)12-9-14-5-3-4-6-17(14)21/h3-8,10-11H,2,9,12-13H2,1H3,(H2,22,23,24,27).
What are the key properties of propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate?
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate has a molecular weight of 404.92 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 17179261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).