N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide

C23H22N2O3S — CID 4954593

IUPACN-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)NCc1ccccc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C23H22N2O3S/c26-22(25-23(29)24-17-18-9-3-1-4-10-18)20-13-7-8-14-21(20)28-16-15-27-19-11-5-2-6-12-19/h1-14H,15-17H2,(H2,24,25,26,29)
InChIKeyGLCGHFYYOSQYEQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.95
Rot. Bonds8

About N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide

N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954593) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
PubChem CID4954593
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)NCc1ccccc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C23H22N2O3S/c26-22(25-23(29)24-17-18-9-3-1-4-10-18)20-13-7-8-14-21(20)28-16-15-27-19-11-5-2-6-12-19/h1-14H,15-17H2,(H2,24,25,26,29)
InChIKeyGLCGHFYYOSQYEQ-UHFFFAOYSA-N
XLogP3.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide (CID 4954593) is N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide is O=C(NC(=S)NCc1ccccc1)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide?
The InChIKey is GLCGHFYYOSQYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-22(25-23(29)24-17-18-9-3-1-4-10-18)20-13-7-8-14-21(20)28-16-15-27-19-11-5-2-6-12-19/h1-14H,15-17H2,(H2,24,25,26,29).
What are the key properties of N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide?
N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide has a molecular weight of 406.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).