potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate

C10H11KN2O4S3 — CID 23674470

IUPACpotassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate
SMILESCS(=O)(=O)c1ccc(OCC(=O)NNC(=S)[S-])cc1.[K+]
InChIInChI=1S/C10H12N2O4S3.K/c1-19(14,15)8-4-2-7(3-5-8)16-6-9(13)11-12-10(17)18;/h2-5H,6H2,1H3,(H,11,13)(H2,12,17,18);/q;+1/p-1
InChIKeyRRGAICNITKQPBS-UHFFFAOYSA-M
MW358.51 g/mol
LogP-3.07
Rot. Bonds4

About potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate

potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate (PubChem CID 23674470) has the molecular formula C10H11KN2O4S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate
PubChem CID23674470
Molecular FormulaC10H11KN2O4S3
Molecular Weight358.51 g/mol
Exact Mass357.95
IUPAC Namepotassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate
SMILESCS(=O)(=O)c1ccc(OCC(=O)NNC(=S)[S-])cc1.[K+]
InChIInChI=1S/C10H12N2O4S3.K/c1-19(14,15)8-4-2-7(3-5-8)16-6-9(13)11-12-10(17)18;/h2-5H,6H2,1H3,(H,11,13)(H2,12,17,18);/q;+1/p-1
InChIKeyRRGAICNITKQPBS-UHFFFAOYSA-M
XLogP-3.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 5-3.07
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-(methylcarbamoyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 47106502
2-(4-cyanophenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 51247133
2-(4-methylsulfonylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 51174673
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174485
N-[(4-methylsulfonylphenyl)methyl]-2-phenoxyacetamide
CID 110784498
[[2-[4-(methanesulfonamido)phenoxy]acetyl]amino]thiourea
CID 89489484
N-(4-bromo-3-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174629
N-(5-chloro-2-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 78790672
N-(1-cyanocyclohexyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174585
N-(2-methyl-5-methylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 34193972
[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 11020991
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043

Frequently Asked Questions

What is the IUPAC name of potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate?
The IUPAC name of potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate (CID 23674470) is potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate.
What is the SMILES notation for potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate?
The canonical SMILES for potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate is CS(=O)(=O)c1ccc(OCC(=O)NNC(=S)[S-])cc1.[K+].
What is the InChIKey of potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate?
The InChIKey is RRGAICNITKQPBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O4S3.K/c1-19(14,15)8-4-2-7(3-5-8)16-6-9(13)11-12-10(17)18;/h2-5H,6H2,1H3,(H,11,13)(H2,12,17,18);/q;+1/p-1.
What are the key properties of potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate?
potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate has a molecular weight of 358.51 g/mol, XLogP of -3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[[2-(4-methylsulfonylphenoxy)acetyl]amino]carbamodithioate is sourced from PubChem (CID 23674470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).