2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)

C15H12NSTl — CID 15967282

IUPAC2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)
SMILES[S-]c1ccccc1/N=C/C=C/c1ccccc1.[Tl+]
InChIInChI=1S/C15H13NS.Tl/c17-15-11-5-4-10-14(15)16-12-6-9-13-7-2-1-3-8-13;/h1-12,17H;/q;+1/p-1/b9-6+,16-12+;
InChIKeyMLGNFGYMXKIWNY-WOGOKGLQSA-M
MW442.72 g/mol
LogP3.63
Rot. Bonds3

About 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)

2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+) (PubChem CID 15967282) has the molecular formula C15H12NSTl and a molecular weight of 442.72 g/mol. Its IUPAC name is 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+).

Molecular Properties

Compound Name2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)
PubChem CID15967282
Molecular FormulaC15H12NSTl
Molecular Weight442.72 g/mol
Exact Mass443.04
IUPAC Name2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)
SMILES[S-]c1ccccc1/N=C/C=C/c1ccccc1.[Tl+]
InChIInChI=1S/C15H13NS.Tl/c17-15-11-5-4-10-14(15)16-12-6-9-13-7-2-1-3-8-13;/h1-12,17H;/q;+1/p-1/b9-6+,16-12+;
InChIKeyMLGNFGYMXKIWNY-WOGOKGLQSA-M
XLogP3.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.72
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N,3-diphenylprop-2-en-1-imine
CID 40507555
(Z)-N-(2,3-dimethylphenyl)-3-phenylprop-2-en-1-imine
CID 92527174
(E)-3-phenyl-N-(2-phenylsulfanylphenyl)prop-2-en-1-imine
CID 122396377
2-[[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 165346255
(Z)-N-(2,5-dichlorophenyl)-3-phenylprop-2-en-1-imine
CID 122707265
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
N-(4-iodophenyl)-3-phenylprop-2-en-1-imine
CID 554999
1-phenyl-1-[2-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]propan-1-ol
CID 134113710
ethyl 2-[[(Z)-3-phenylprop-2-enylidene]amino]benzoate
CID 122707288
(E)-N-(3,5-dimethylphenyl)-3-phenylprop-2-en-1-imine
CID 6302344
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)?
The IUPAC name of 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+) (CID 15967282) is 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+).
What is the SMILES notation for 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)?
The canonical SMILES for 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+) is [S-]c1ccccc1/N=C/C=C/c1ccccc1.[Tl+].
What is the InChIKey of 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)?
The InChIKey is MLGNFGYMXKIWNY-WOGOKGLQSA-M. The full InChI is InChI=1S/C15H13NS.Tl/c17-15-11-5-4-10-14(15)16-12-6-9-13-7-2-1-3-8-13;/h1-12,17H;/q;+1/p-1/b9-6+,16-12+;.
What are the key properties of 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+)?
2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+) has a molecular weight of 442.72 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenylprop-2-enylidene]amino]benzenethiolate;thallium(1+) is sourced from PubChem (CID 15967282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).