benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate

C22H20N2S2 — CID 10533402

IUPACbenzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20N2S2/c1-17(23-24-22(25)26-16-18-8-4-2-5-9-18)19-12-14-21(15-13-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,24,25)/b23-17+
InChIKeyJJTFMPGFARHNPB-HAVVHWLPSA-N
MW376.55 g/mol
LogP5.89
Rot. Bonds5

About benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate

benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate (PubChem CID 10533402) has the molecular formula C22H20N2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate
PubChem CID10533402
Molecular FormulaC22H20N2S2
Molecular Weight376.55 g/mol
Exact Mass376.11
IUPAC Namebenzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20N2S2/c1-17(23-24-22(25)26-16-18-8-4-2-5-9-18)19-12-14-21(15-13-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,24,25)/b23-17+
InChIKeyJJTFMPGFARHNPB-HAVVHWLPSA-N
XLogP5.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
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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Related Compounds

[(Z)-[(E)-1-(4-methylphenyl)-3-phenylprop-2-enylidene]amino]thiourea
CID 54576742
[(Z)-[(E)-1-phenyl-3-(4-phenylphenyl)prop-2-enylidene]amino]thiourea
CID 54768952
(2E)-2-[1-(biphenyl-4-yl)-2-phenylethylidene]hydrazinecarbothioamide
CID 5406325
[(E)-[1-(4-methylphenyl)-2-phenylethylidene]amino]thiourea
CID 145952716
[(E)-[1-(4-cyclohexylphenyl)-2-phenylethylidene]amino]thiourea
CID 145958515
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate
CID 15346240
5-[4-(3-fluorophenyl)phenyl]-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136101738
5-[4-(2-fluorophenyl)phenyl]-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 144096538
methyl N-(benzhydrylideneamino)carbamodithioate
CID 3445844
Benzyl N'-benzhydrylidenehydrazinecarbodithioate
CID 86020457
Methyl 3-{1-(2-naphthyl)}ethylidenedithio-carbazate
CID 129730945

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate (CID 10533402) is benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate is C/C(=N\NC(=S)SCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate?
The InChIKey is JJTFMPGFARHNPB-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H20N2S2/c1-17(23-24-22(25)26-16-18-8-4-2-5-9-18)19-12-14-21(15-13-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,24,25)/b23-17+.
What are the key properties of benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate?
benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate has a molecular weight of 376.55 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-1-(4-phenylphenyl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 10533402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).