N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide

C21H16N2OS — CID 56697878

IUPACN-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide
SMILESO=C(/C(=N/NC(=S)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-23-21(25)18-14-8-3-9-15-18/h1-15H,(H,23,25)/b22-19+
InChIKeyYIDKLUJMWQDJSF-ZBJSNUHESA-N
MW344.44 g/mol
LogP4.24
Rot. Bonds5

About N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide

N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide (PubChem CID 56697878) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide
PubChem CID56697878
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC NameN-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide
SMILESO=C(/C(=N/NC(=S)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-23-21(25)18-14-8-3-9-15-18/h1-15H,(H,23,25)/b22-19+
InChIKeyYIDKLUJMWQDJSF-ZBJSNUHESA-N
XLogP4.24
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
N-[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino]acetamide
CID 130341387
N-[(1-oxo-1-phenylpropan-2-ylidene)amino]acetamide
CID 152519841
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
(2E)-2-(acetylhydrazinylidene)-2-phenylacetate
CID 25141038
(2Z)-2-[(3-chlorophenyl)hydrazinylidene]-1,2-diphenylethanone
CID 6172850
[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea
CID 95240440
2-(dimethylhydrazinylidene)-1,2-diphenylethanone
CID 73182544

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide?
The IUPAC name of N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide (CID 56697878) is N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide.
What is the SMILES notation for N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide?
The canonical SMILES for N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide is O=C(/C(=N/NC(=S)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide?
The InChIKey is YIDKLUJMWQDJSF-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H16N2OS/c24-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-23-21(25)18-14-8-3-9-15-18/h1-15H,(H,23,25)/b22-19+.
What are the key properties of N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide?
N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide has a molecular weight of 344.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide is sourced from PubChem (CID 56697878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).