[(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea

C21H17N3OS — CID 71726670

IUPAC[(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H17N3OS/c22-21(26)24-23-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(25)16-10-5-2-6-11-16/h1-14H,(H3,22,24,26)/b23-19+
InChIKeyACCQXUWQPDUKDF-FCDQGJHFSA-N
MW359.45 g/mol
LogP3.50
Rot. Bonds5

About [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea

[(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea (PubChem CID 71726670) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea
PubChem CID71726670
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name[(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H17N3OS/c22-21(26)24-23-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(25)16-10-5-2-6-11-16/h1-14H,(H3,22,24,26)/b23-19+
InChIKeyACCQXUWQPDUKDF-FCDQGJHFSA-N
XLogP3.50
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea (CID 71726670) is [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea is NC(=S)N/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea?
The InChIKey is ACCQXUWQPDUKDF-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H17N3OS/c22-21(26)24-23-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(25)16-10-5-2-6-11-16/h1-14H,(H3,22,24,26)/b23-19+.
What are the key properties of [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea?
[(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea has a molecular weight of 359.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3-benzoylphenyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 71726670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).