benzyl N-[(E)-benzylideneamino]carbamodithioate

C15H14N2S2 — CID 6848772

IUPACbenzyl N-[(E)-benzylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H14N2S2/c18-15(19-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,18)/b16-11+
InChIKeyKSWJUEASVXNXKU-LFIBNONCSA-N
MW286.43 g/mol
LogP3.83
Rot. Bonds4

About benzyl N-[(E)-benzylideneamino]carbamodithioate

benzyl N-[(E)-benzylideneamino]carbamodithioate (PubChem CID 6848772) has the molecular formula C15H14N2S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is benzyl N-[(E)-benzylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-benzylideneamino]carbamodithioate
PubChem CID6848772
Molecular FormulaC15H14N2S2
Molecular Weight286.43 g/mol
Exact Mass286.06
IUPAC Namebenzyl N-[(E)-benzylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H14N2S2/c18-15(19-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,18)/b16-11+
InChIKeyKSWJUEASVXNXKU-LFIBNONCSA-N
XLogP3.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 53.83
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

1,3,4-Thiadiazole-2-thiol, 5-phenyl-
CID 3035373
[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
Wuumviolcnvqmz-fowtuzbssa-
CID 12731783
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazono)propylidene]amino]carbamodithioate
CID 98534678
Benzaldehyde 3-benzylisothiosemicarbazone
CID 9602279
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
4,5-Bis(benzylthio)-3-pyridazinethiol
CID 3003786
benzyl N-[(E)-[(2E)-2-(carbamimidoylhydrazono)propylidene]amino]carbamodithioate
CID 9573622
3-[(E)-benzylideneamino]-2-(p-tolylmethyl)isothiourea
CID 71591152
benzene; [(E)-benzylideneamino]thiourea; chlororuthenium(1+)
CID 86574574
Methyl 3-[cinnamylidene]dithiocarbazate
CID 9561635

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-benzylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-benzylideneamino]carbamodithioate (CID 6848772) is benzyl N-[(E)-benzylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-benzylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-benzylideneamino]carbamodithioate is S=C(N/N=C/c1ccccc1)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-benzylideneamino]carbamodithioate?
The InChIKey is KSWJUEASVXNXKU-LFIBNONCSA-N. The full InChI is InChI=1S/C15H14N2S2/c18-15(19-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,18)/b16-11+.
What are the key properties of benzyl N-[(E)-benzylideneamino]carbamodithioate?
benzyl N-[(E)-benzylideneamino]carbamodithioate has a molecular weight of 286.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-benzylideneamino]carbamodithioate is sourced from PubChem (CID 6848772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).