potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate

C10H9KN2O3S2 — CID 23710046

IUPACpotassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
SMILESO=C(NNC(=S)[S-])C1COc2ccccc2O1.[K+]
InChIInChI=1S/C10H10N2O3S2.K/c13-9(11-12-10(16)17)8-5-14-6-3-1-2-4-7(6)15-8;/h1-4,8H,5H2,(H,11,13)(H2,12,16,17);/q;+1/p-1
InChIKeyNMOVMFCYYIGRAI-UHFFFAOYSA-M
MW308.43 g/mol
LogP-2.72
Rot. Bonds1

About potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate

potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate (PubChem CID 23710046) has the molecular formula C10H9KN2O3S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
PubChem CID23710046
Molecular FormulaC10H9KN2O3S2
Molecular Weight308.43 g/mol
Exact Mass307.97
IUPAC Namepotassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
SMILESO=C(NNC(=S)[S-])C1COc2ccccc2O1.[K+]
InChIInChI=1S/C10H10N2O3S2.K/c13-9(11-12-10(16)17)8-5-14-6-3-1-2-4-7(6)15-8;/h1-4,8H,5H2,(H,11,13)(H2,12,16,17);/q;+1/p-1
InChIKeyNMOVMFCYYIGRAI-UHFFFAOYSA-M
XLogP-2.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 5-2.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3R)-N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 29446706
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
(3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7530206
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660

Frequently Asked Questions

What is the IUPAC name of potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate?
The IUPAC name of potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate (CID 23710046) is potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate.
What is the SMILES notation for potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate?
The canonical SMILES for potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate is O=C(NNC(=S)[S-])C1COc2ccccc2O1.[K+].
What is the InChIKey of potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate?
The InChIKey is NMOVMFCYYIGRAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O3S2.K/c13-9(11-12-10(16)17)8-5-14-6-3-1-2-4-7(6)15-8;/h1-4,8H,5H2,(H,11,13)(H2,12,16,17);/q;+1/p-1.
What are the key properties of potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate?
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate has a molecular weight of 308.43 g/mol, XLogP of -2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate is sourced from PubChem (CID 23710046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).