potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione

C8H5KN2S3 — CID 23686440

IUPACpotassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione
SMILESS=c1[n-]n(-c2ccccc2)c(=S)s1.[K+]
InChIInChI=1S/C8H6N2S3.K/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6;/h1-5H,(H,9,11);/q;+1/p-1
InChIKeyQSKDCVGFAPHSHX-UHFFFAOYSA-M
MW264.44 g/mol
LogP-0.04
Rot. Bonds1

About potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione

potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione (PubChem CID 23686440) has the molecular formula C8H5KN2S3 and a molecular weight of 264.44 g/mol. Its IUPAC name is potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione.

Molecular Properties

Compound Namepotassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione
PubChem CID23686440
Molecular FormulaC8H5KN2S3
Molecular Weight264.44 g/mol
Exact Mass263.93
IUPAC Namepotassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione
SMILESS=c1[n-]n(-c2ccccc2)c(=S)s1.[K+]
InChIInChI=1S/C8H6N2S3.K/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6;/h1-5H,(H,9,11);/q;+1/p-1
InChIKeyQSKDCVGFAPHSHX-UHFFFAOYSA-M
XLogP-0.04
TPSA19.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione?
The IUPAC name of potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione (CID 23686440) is potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione.
What is the SMILES notation for potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione?
The canonical SMILES for potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione is S=c1[n-]n(-c2ccccc2)c(=S)s1.[K+].
What is the InChIKey of potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione?
The InChIKey is QSKDCVGFAPHSHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N2S3.K/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6;/h1-5H,(H,9,11);/q;+1/p-1.
What are the key properties of potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione?
potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione has a molecular weight of 264.44 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-phenyl-1-thia-3-aza-4-azanidacyclopentane-2,5-dithione is sourced from PubChem (CID 23686440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).