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

C15H13N3OS — CID 5397056

IUPAC[(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea
SMILESNC(=S)N/N=C(/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13N3OS/c16-15(20)18-17-13(11-7-3-1-4-8-11)14(19)12-9-5-2-6-10-12/h1-10H,(H3,16,18,20)/b17-13+
InChIKeyTVKDMYSDDLECSG-GHRIWEEISA-N
MW283.36 g/mol
LogP2.11
Rot. Bonds4

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

[(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea (PubChem CID 5397056) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea
PubChem CID5397056
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name[(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea
SMILESNC(=S)N/N=C(/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13N3OS/c16-15(20)18-17-13(11-7-3-1-4-8-11)14(19)12-9-5-2-6-10-12/h1-10H,(H3,16,18,20)/b17-13+
InChIKeyTVKDMYSDDLECSG-GHRIWEEISA-N
XLogP2.11
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea?
The IUPAC name of [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea (CID 5397056) is [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea.
What is the SMILES notation for [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea?
The canonical SMILES for [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea is NC(=S)N/N=C(/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea?
The InChIKey is TVKDMYSDDLECSG-GHRIWEEISA-N. The full InChI is InChI=1S/C15H13N3OS/c16-15(20)18-17-13(11-7-3-1-4-8-11)14(19)12-9-5-2-6-10-12/h1-10H,(H3,16,18,20)/b17-13+.
What are the key properties of [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea?
[(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea has a molecular weight of 283.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-oxo-1,2-diphenylethylidene)amino]thiourea is sourced from PubChem (CID 5397056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).