propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate

C22H19ClN2O3S — CID 22778583

IUPACpropyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-2-13-28-21(27)14-9-11-15(12-10-14)24-22(29)25-20(26)18-7-3-6-17-16(18)5-4-8-19(17)23/h3-12H,2,13H2,1H3,(H2,24,25,26,29)
InChIKeyQIWFAVVZZPBHPK-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.19
Rot. Bonds5

About propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate

propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate (PubChem CID 22778583) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
PubChem CID22778583
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Namepropyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-2-13-28-21(27)14-9-11-15(12-10-14)24-22(29)25-20(26)18-7-3-6-17-16(18)5-4-8-19(17)23/h3-12H,2,13H2,1H3,(H2,24,25,26,29)
InChIKeyQIWFAVVZZPBHPK-UHFFFAOYSA-N
XLogP5.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate with MolForge

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Related Compounds

N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
CID 2278731
N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
CID 17179261
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
CID 2279265
5-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 2231897
propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate
CID 17358321
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate (CID 22778583) is propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1.
What is the InChIKey of propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate?
The InChIKey is QIWFAVVZZPBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-2-13-28-21(27)14-9-11-15(12-10-14)24-22(29)25-20(26)18-7-3-6-17-16(18)5-4-8-19(17)23/h3-12H,2,13H2,1H3,(H2,24,25,26,29).
What are the key properties of propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate?
propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate has a molecular weight of 426.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 22778583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).