[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate

C16H19N3O4S2 — CID 9373992

IUPAC[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H19N3O4S2/c20-14(10-25-16(24)19-7-3-4-8-19)17-18-15(21)13-9-22-11-5-1-2-6-12(11)23-13/h1-2,5-6,13H,3-4,7-10H2,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyQZYDTYBFOGSQDF-ZDUSSCGKSA-N
MW381.48 g/mol
LogP1.09
Rot. Bonds3

About [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 9373992) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID9373992
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H19N3O4S2/c20-14(10-25-16(24)19-7-3-4-8-19)17-18-15(21)13-9-22-11-5-1-2-6-12(11)23-13/h1-2,5-6,13H,3-4,7-10H2,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyQZYDTYBFOGSQDF-ZDUSSCGKSA-N
XLogP1.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373999
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 6599199
(3R)-N-cyclopentyl-3-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 95784756
(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 95784757
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 9373992) is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is QZYDTYBFOGSQDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c20-14(10-25-16(24)19-7-3-4-8-19)17-18-15(21)13-9-22-11-5-1-2-6-12(11)23-13/h1-2,5-6,13H,3-4,7-10H2,(H,17,20)(H,18,21)/t13-/m0/s1.
What are the key properties of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 381.48 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 9373992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).