propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate

C21H24N2O5S — CID 17355916

IUPACpropyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOC)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-12-28-20(25)15-8-10-16(11-9-15)22-21(29)23-19(24)17-6-4-5-7-18(17)27-14-13-26-2/h4-11H,3,12-14H2,1-2H3,(H2,22,23,24,29)
InChIKeyVGKNPQVIENVURR-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.41
Rot. Bonds9

About propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate

propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17355916) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17355916
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namepropyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOC)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-12-28-20(25)15-8-10-16(11-9-15)22-21(29)23-19(24)17-6-4-5-7-18(17)27-14-13-26-2/h4-11H,3,12-14H2,1-2H3,(H2,22,23,24,29)
InChIKeyVGKNPQVIENVURR-UHFFFAOYSA-N
XLogP3.41
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17231564
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
propyl 4-[(2-ethoxybenzoyl)amino]benzoate
CID 4565616
N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate (CID 17355916) is propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOC)cc1.
What is the InChIKey of propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is VGKNPQVIENVURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-12-28-20(25)15-8-10-16(11-9-15)22-21(29)23-19(24)17-6-4-5-7-18(17)27-14-13-26-2/h4-11H,3,12-14H2,1-2H3,(H2,22,23,24,29).
What are the key properties of propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 416.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17355916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).