benzyl N-(benzhydrylideneamino)carbamodithioate

C21H18N2S2 — CID 86020457

IUPACbenzyl N-(benzhydrylideneamino)carbamodithioate
SMILESS=C(NN=C(c1ccccc1)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H18N2S2/c24-21(25-16-17-10-4-1-5-11-17)23-22-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,23,24)
InChIKeyPNKHXVKQEOOIOU-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.25
Rot. Bonds5

About benzyl N-(benzhydrylideneamino)carbamodithioate

benzyl N-(benzhydrylideneamino)carbamodithioate (PubChem CID 86020457) has the molecular formula C21H18N2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is benzyl N-(benzhydrylideneamino)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(benzhydrylideneamino)carbamodithioate
PubChem CID86020457
Molecular FormulaC21H18N2S2
Molecular Weight362.52 g/mol
Exact Mass362.09
IUPAC Namebenzyl N-(benzhydrylideneamino)carbamodithioate
SMILESS=C(NN=C(c1ccccc1)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C21H18N2S2/c24-21(25-16-17-10-4-1-5-11-17)23-22-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,23,24)
InChIKeyPNKHXVKQEOOIOU-UHFFFAOYSA-N
XLogP5.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.25
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

nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
5,6-diphenyl-6H-1,3,4-thiadiazin-2-amine
CID 12332469
Hydrazinecarbothioamide, 2,2'-(1,2-diphenyl-1,2-ethanediylidene)bis-
CID 6611184
2,5,6-Triphenyl-6H-1,3,4-thiadiazine
CID 12334911
3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate
CID 15346240
methyl N-(benzhydrylideneamino)carbamodithioate
CID 3445844
4,5,6-Triphenylpyridazine-3(2h)-thione
CID 3265767
Benzil bis(thiosemicarbazone)
CID 6411405
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027

Frequently Asked Questions

What is the IUPAC name of benzyl N-(benzhydrylideneamino)carbamodithioate?
The IUPAC name of benzyl N-(benzhydrylideneamino)carbamodithioate (CID 86020457) is benzyl N-(benzhydrylideneamino)carbamodithioate.
What is the SMILES notation for benzyl N-(benzhydrylideneamino)carbamodithioate?
The canonical SMILES for benzyl N-(benzhydrylideneamino)carbamodithioate is S=C(NN=C(c1ccccc1)c1ccccc1)SCc1ccccc1.
What is the InChIKey of benzyl N-(benzhydrylideneamino)carbamodithioate?
The InChIKey is PNKHXVKQEOOIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S2/c24-21(25-16-17-10-4-1-5-11-17)23-22-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,23,24).
What are the key properties of benzyl N-(benzhydrylideneamino)carbamodithioate?
benzyl N-(benzhydrylideneamino)carbamodithioate has a molecular weight of 362.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(benzhydrylideneamino)carbamodithioate is sourced from PubChem (CID 86020457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).