3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

C23H22N2O3S — CID 4957757

IUPAC3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O3S/c1-2-27-21-10-6-9-18(15-21)22(26)25-23(29)24-19-11-13-20(14-12-19)28-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H2,24,25,26,29)
InChIKeyLNWKLHJYJAMULR-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.79
Rot. Bonds7

About 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 4957757) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID4957757
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O3S/c1-2-27-21-10-6-9-18(15-21)22(26)25-23(29)24-19-11-13-20(14-12-19)28-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H2,24,25,26,29)
InChIKeyLNWKLHJYJAMULR-UHFFFAOYSA-N
XLogP4.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.79
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

methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 4957757) is 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is LNWKLHJYJAMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-2-27-21-10-6-9-18(15-21)22(26)25-23(29)24-19-11-13-20(14-12-19)28-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H2,24,25,26,29).
What are the key properties of 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 406.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4957757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).