potassium 4-(carbamothioylamino)benzenesulfonate

C7H7KN2O3S2 — CID 119026270

IUPACpotassium 4-(carbamothioylamino)benzenesulfonate
SMILESNC(=S)Nc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C7H8N2O3S2.K/c8-7(13)9-5-1-3-6(4-2-5)14(10,11)12;/h1-4H,(H3,8,9,13)(H,10,11,12);/q;+1/p-1
InChIKeyFXGJXSZUYJTANM-UHFFFAOYSA-M
MW270.38 g/mol
LogP-2.75
Rot. Bonds2

About potassium 4-(carbamothioylamino)benzenesulfonate

potassium 4-(carbamothioylamino)benzenesulfonate (PubChem CID 119026270) has the molecular formula C7H7KN2O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is potassium 4-(carbamothioylamino)benzenesulfonate.

Molecular Properties

Compound Namepotassium 4-(carbamothioylamino)benzenesulfonate
PubChem CID119026270
Molecular FormulaC7H7KN2O3S2
Molecular Weight270.38 g/mol
Exact Mass269.95
IUPAC Namepotassium 4-(carbamothioylamino)benzenesulfonate
SMILESNC(=S)Nc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C7H8N2O3S2.K/c8-7(13)9-5-1-3-6(4-2-5)14(10,11)12;/h1-4H,(H3,8,9,13)(H,10,11,12);/q;+1/p-1
InChIKeyFXGJXSZUYJTANM-UHFFFAOYSA-M
XLogP-2.75
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate
CID 88779884
(4-piperazin-1-ylsulfonylphenyl)thiourea
CID 169360083
[4-[(2-fluorophenyl)sulfamoyl]phenyl]thiourea
CID 169358585
potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate
CID 88792537
[4-(3-methoxypropylsulfamoyl)phenyl]thiourea
CID 169358592
[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea
CID 87842258
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
CID 20688392
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea
CID 169356209
[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 169358880
[4-(carbamothioylamino)phenyl]boronic acid
CID 169356060
[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea
CID 142932247

Frequently Asked Questions

What is the IUPAC name of potassium 4-(carbamothioylamino)benzenesulfonate?
The IUPAC name of potassium 4-(carbamothioylamino)benzenesulfonate (CID 119026270) is potassium 4-(carbamothioylamino)benzenesulfonate.
What is the SMILES notation for potassium 4-(carbamothioylamino)benzenesulfonate?
The canonical SMILES for potassium 4-(carbamothioylamino)benzenesulfonate is NC(=S)Nc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-(carbamothioylamino)benzenesulfonate?
The InChIKey is FXGJXSZUYJTANM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N2O3S2.K/c8-7(13)9-5-1-3-6(4-2-5)14(10,11)12;/h1-4H,(H3,8,9,13)(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 4-(carbamothioylamino)benzenesulfonate?
potassium 4-(carbamothioylamino)benzenesulfonate has a molecular weight of 270.38 g/mol, XLogP of -2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(carbamothioylamino)benzenesulfonate is sourced from PubChem (CID 119026270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).