benzyl N-(cinnamylideneamino)carbamodithioate

C17H16N2S2 — CID 73208027

IUPACbenzyl N-(cinnamylideneamino)carbamodithioate
SMILESS=C(NN=CC=Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H16N2S2/c20-17(21-14-16-10-5-2-6-11-16)19-18-13-7-12-15-8-3-1-4-9-15/h1-13H,14H2,(H,19,20)
InChIKeyOGTAOJFVNSIHJH-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.49
Rot. Bonds5

About benzyl N-(cinnamylideneamino)carbamodithioate

benzyl N-(cinnamylideneamino)carbamodithioate (PubChem CID 73208027) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is benzyl N-(cinnamylideneamino)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(cinnamylideneamino)carbamodithioate
PubChem CID73208027
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Namebenzyl N-(cinnamylideneamino)carbamodithioate
SMILESS=C(NN=CC=Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H16N2S2/c20-17(21-14-16-10-5-2-6-11-16)19-18-13-7-12-15-8-3-1-4-9-15/h1-13H,14H2,(H,19,20)
InChIKeyOGTAOJFVNSIHJH-UHFFFAOYSA-N
XLogP4.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.49
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

[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazono)propylidene]amino]carbamodithioate
CID 98534678
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
Methyl 3-[cinnamylidene]dithiocarbazate
CID 9561635
methyl N-(benzylideneamino)carbamodithioate
CID 676605
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl N'-benzhydrylidenehydrazinecarbodithioate
CID 86020457
benzyl N-(propan-2-ylideneamino)carbamodithioate
CID 101847890

Frequently Asked Questions

What is the IUPAC name of benzyl N-(cinnamylideneamino)carbamodithioate?
The IUPAC name of benzyl N-(cinnamylideneamino)carbamodithioate (CID 73208027) is benzyl N-(cinnamylideneamino)carbamodithioate.
What is the SMILES notation for benzyl N-(cinnamylideneamino)carbamodithioate?
The canonical SMILES for benzyl N-(cinnamylideneamino)carbamodithioate is S=C(NN=CC=Cc1ccccc1)SCc1ccccc1.
What is the InChIKey of benzyl N-(cinnamylideneamino)carbamodithioate?
The InChIKey is OGTAOJFVNSIHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c20-17(21-14-16-10-5-2-6-11-16)19-18-13-7-12-15-8-3-1-4-9-15/h1-13H,14H2,(H,19,20).
What are the key properties of benzyl N-(cinnamylideneamino)carbamodithioate?
benzyl N-(cinnamylideneamino)carbamodithioate has a molecular weight of 312.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(cinnamylideneamino)carbamodithioate is sourced from PubChem (CID 73208027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).