N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide

C21H16N4O3S — CID 87923225

IUPACN-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1OCc1ccccc1)c1ccc2nonc2c1
InChIInChI=1S/C21H16N4O3S/c26-20(15-10-11-16-18(12-15)25-28-24-16)23-21(29)22-17-8-4-5-9-19(17)27-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,22,23,26,29)
InChIKeySHQBZMCVQUSUBE-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.93
Rot. Bonds5

About N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 87923225) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID87923225
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1OCc1ccccc1)c1ccc2nonc2c1
InChIInChI=1S/C21H16N4O3S/c26-20(15-10-11-16-18(12-15)25-28-24-16)23-21(29)22-17-8-4-5-9-19(17)27-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,22,23,26,29)
InChIKeySHQBZMCVQUSUBE-UHFFFAOYSA-N
XLogP3.93
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17134770
N-[(2-phenylmethoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177765
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17141656
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
3-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54790844
3-ethoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17093571
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 87923225) is N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide is O=C(NC(=S)Nc1ccccc1OCc1ccccc1)c1ccc2nonc2c1.
What is the InChIKey of N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is SHQBZMCVQUSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-20(15-10-11-16-18(12-15)25-28-24-16)23-21(29)22-17-8-4-5-9-19(17)27-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,22,23,26,29).
What are the key properties of N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 87923225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).