propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate

C19H19ClN2O4S — CID 2278731

IUPACpropyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-3-10-26-18(24)12-4-7-14(8-5-12)21-19(27)22-17(23)13-6-9-16(25-2)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,27)
InChIKeyRDSBPLKPVGILIE-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.04
Rot. Bonds6

About propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate

propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 2278731) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
PubChem CID2278731
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Namepropyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-3-10-26-18(24)12-4-7-14(8-5-12)21-19(27)22-17(23)13-6-9-16(25-2)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,27)
InChIKeyRDSBPLKPVGILIE-UHFFFAOYSA-N
XLogP4.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.04
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

propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
CID 2279265
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
CID 91310284
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
CID 22778583
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate (CID 2278731) is propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is RDSBPLKPVGILIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-3-10-26-18(24)12-4-7-14(8-5-12)21-19(27)22-17(23)13-6-9-16(25-2)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,27).
What are the key properties of propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate?
propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 406.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2278731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).