[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate

C21H22N2OS2 — CID 44670239

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H22N2OS2/c24-20(15-26-21(25)22-13-5-6-14-22)23-18-9-3-1-7-16(18)11-12-17-8-2-4-10-19(17)23/h1-4,7-10H,5-6,11-15H2
InChIKeyIRPASCHERYCQIP-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.56
Rot. Bonds2

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 44670239) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID44670239
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H22N2OS2/c24-20(15-26-21(25)22-13-5-6-14-22)23-18-9-3-1-7-16(18)11-12-17-8-2-4-10-19(17)23/h1-4,7-10H,5-6,11-15H2
InChIKeyIRPASCHERYCQIP-UHFFFAOYSA-N
XLogP4.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate
CID 766252
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
[2-oxo-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] piperidine-1-carbodithioate
CID 132605171
[2-(azepan-1-yl)-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
CID 4253676
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128960
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
CID 89190365
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate
CID 166192674
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
1-(azepan-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 109033505

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 44670239) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is IRPASCHERYCQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c24-20(15-26-21(25)22-13-5-6-14-22)23-18-9-3-1-7-16(18)11-12-17-8-2-4-10-19(17)23/h1-4,7-10H,5-6,11-15H2.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 382.55 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 44670239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).