N-[(E)-benzylideneamino]-2-phenylethanethioamide

C15H14N2S — CID 12731783

IUPACN-[(E)-benzylideneamino]-2-phenylethanethioamide
SMILESS=C(Cc1ccccc1)N/N=C/c1ccccc1
InChIInChI=1S/C15H14N2S/c18-15(11-13-7-3-1-4-8-13)17-16-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)/b16-12+
InChIKeyWUUMVIOLCNVQMZ-FOWTUZBSSA-N
MW254.36 g/mol
LogP3.18
Rot. Bonds4

About N-[(E)-benzylideneamino]-2-phenylethanethioamide

N-[(E)-benzylideneamino]-2-phenylethanethioamide (PubChem CID 12731783) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-phenylethanethioamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-phenylethanethioamide
PubChem CID12731783
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC NameN-[(E)-benzylideneamino]-2-phenylethanethioamide
SMILESS=C(Cc1ccccc1)N/N=C/c1ccccc1
InChIInChI=1S/C15H14N2S/c18-15(11-13-7-3-1-4-8-13)17-16-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)/b16-12+
InChIKeyWUUMVIOLCNVQMZ-FOWTUZBSSA-N
XLogP3.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 N-[(E)-benzylideneamino]-2-phenylethanethioamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-phenylethanethioamide (CID 12731783) is N-[(E)-benzylideneamino]-2-phenylethanethioamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-phenylethanethioamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-phenylethanethioamide is S=C(Cc1ccccc1)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-phenylethanethioamide?
The InChIKey is WUUMVIOLCNVQMZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H14N2S/c18-15(11-13-7-3-1-4-8-13)17-16-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)/b16-12+.
What are the key properties of N-[(E)-benzylideneamino]-2-phenylethanethioamide?
N-[(E)-benzylideneamino]-2-phenylethanethioamide has a molecular weight of 254.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-phenylethanethioamide is sourced from PubChem (CID 12731783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).