5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt

C8H5KN2S3 — CID 2775614

IUPACpotassium 4-phenyl-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate
SMILESC1=CC=C(C=C1)N2C(=S)SC(=N2)[S-].[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
MW264.40 g/mol
LogP—
Rot. Bonds1

About 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt

5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt (PubChem CID 2775614) has the molecular formula C8H5KN2S3 and a molecular weight of 264.40 g/mol. Its IUPAC name is potassium 4-phenyl-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate.

Molecular Properties

Compound Name5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt
PubChem CID2775614
Molecular FormulaC8H5KN2S3
Molecular Weight264.40 g/mol
Exact Mass263.93
IUPAC Namepotassium 4-phenyl-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate
SMILESC1=CC=C(C=C1)N2C(=S)SC(=N2)[S-].[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—
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity251

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bismuthiol II
CID 1810543
Thiopyrine
CID 778691
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
CID 2568375
2,5-Dimethyl-1-phenyl-1,2-dihydro-3H-pyrazole-3-thione
CID 23424246
Carbazic acid, 2-phenyldithio-, methyl ester
CID 572457
1,3,4-Thiadiazole-2(3H)-thione, 5,5'-dithiobis(3-phenyl-
CID 12263396
Potassium 2-mercapto-4-phenyl-1,3,4-thiadiazoline-5-thione
CID 23686440
5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazole-3-thione
CID 12338564
N-phenyldithiocarbazic acid
CID 22493497
Isothiocyanatodi-phenylamine
CID 56632146
3-Phenyl-5-[(E)-phenyldiazenyl]-1,3,4-thiadiazole-2(3H)-thione
CID 71447035
Bismuthiol II, potassium salt
CID 24181095

Frequently Asked Questions

What is the IUPAC name of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt?
The IUPAC name of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt (CID 2775614) is potassium 4-phenyl-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate.
What is the SMILES notation for 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt?
The canonical SMILES for 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt is C1=CC=C(C=C1)N2C(=S)SC(=N2)[S-].[K+].
What is the InChIKey of 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt?
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 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt?
5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt has a molecular weight of 264.40 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt is sourced from PubChem (CID 2775614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).