[(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea

C21H19N3S — CID 5406325

IUPAC[(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H19N3S/c22-21(25)24-23-20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2,(H3,22,24,25)/b23-20+
InChIKeyKWSGDWYLHBZJOQ-BSYVCWPDSA-N
MW345.47 g/mol
LogP4.13
Rot. Bonds5

About [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea

[(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea (PubChem CID 5406325) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea
PubChem CID5406325
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name[(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H19N3S/c22-21(25)24-23-20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2,(H3,22,24,25)/b23-20+
InChIKeyKWSGDWYLHBZJOQ-BSYVCWPDSA-N
XLogP4.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea?
The IUPAC name of [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea (CID 5406325) is [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea?
The canonical SMILES for [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea is NC(=S)N/N=C(\Cc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea?
The InChIKey is KWSGDWYLHBZJOQ-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H19N3S/c22-21(25)24-23-20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2,(H3,22,24,25)/b23-20+.
What are the key properties of [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea?
[(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea has a molecular weight of 345.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-phenyl-1-(4-phenylphenyl)ethylidene]amino]thiourea is sourced from PubChem (CID 5406325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).