N,N'-dibenzylethanedithioamide

C16H16N2S2 — CID 678653

IUPACN,N'-dibenzylethanedithioamide
SMILESS=C(NCc1ccccc1)C(=S)NCc1ccccc1
InChIInChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
InChIKeyKNRMURHAZMNRGD-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.22
Rot. Bonds4

About N,N'-dibenzylethanedithioamide

N,N'-dibenzylethanedithioamide (PubChem CID 678653) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is N,N'-dibenzylethanedithioamide.

Molecular Properties

Compound NameN,N'-dibenzylethanedithioamide
PubChem CID678653
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC NameN,N'-dibenzylethanedithioamide
SMILESS=C(NCc1ccccc1)C(=S)NCc1ccccc1
InChIInChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
InChIKeyKNRMURHAZMNRGD-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Benzylphenethylamine
CID 65055
Dibenzylamine
CID 7656
Benzathine
CID 8793
N,N'-Dibenzylthiourea
CID 838375
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, hydrochloride (1:2)
CID 2728761
N-Benzylethylenediamine
CID 77801
Carbamic acid, benzyldithio-, monosodium salt
CID 23686905
N-(Phenylmethyl)thiourea
CID 737375
Sodium dibenzyldithiocarbamate
CID 4676203
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
N,N'-Bis(benzyl)-1,3-diaminopropane
CID 151498
Benzyl-(5-phenyl-pentyl)-amine
CID 18790272

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzylethanedithioamide?
The IUPAC name of N,N'-dibenzylethanedithioamide (CID 678653) is N,N'-dibenzylethanedithioamide.
What is the SMILES notation for N,N'-dibenzylethanedithioamide?
The canonical SMILES for N,N'-dibenzylethanedithioamide is S=C(NCc1ccccc1)C(=S)NCc1ccccc1.
What is the InChIKey of N,N'-dibenzylethanedithioamide?
The InChIKey is KNRMURHAZMNRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20).
What are the key properties of N,N'-dibenzylethanedithioamide?
N,N'-dibenzylethanedithioamide has a molecular weight of 300.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzylethanedithioamide is sourced from PubChem (CID 678653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).