5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione

C7H5N3S2 — CID 5300214

IUPAC5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccncc2)s1
InChIInChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)
InChIKeyBSPHQWQMWIUIPM-UHFFFAOYSA-N
MW195.27 g/mol
LogP2.26
Rot. Bonds1

About 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione

5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 5300214) has the molecular formula C7H5N3S2 and a molecular weight of 195.27 g/mol. Its IUPAC name is 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione
PubChem CID5300214
Molecular FormulaC7H5N3S2
Molecular Weight195.27 g/mol
Exact Mass194.99
IUPAC Name5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccncc2)s1
InChIInChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)
InChIKeyBSPHQWQMWIUIPM-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nicothiazone
CID 6474573
Thionicotinamide
CID 737155
2-Amino-5-(4-pyridyl)-1,3,4-thiadiazole
CID 121269
4-Pyridinecarbothioamide
CID 2723788
4-Acetylpyridine thiosemicarbazone
CID 9561388
Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
4-Formylpyridine thiosemicarbazone
CID 6433252
4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
methyl N-((E)-1-pyridin-2-ylethylideneamino)carbamodithioate
CID 5947235
1H-1,2,4-Triazole-3-thiol, 5-(4-pyridyl)-
CID 920433
5-(Pyridin-3-yl)-1,3,4-thiadiazol-2-amine
CID 199037
4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 719823

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione (CID 5300214) is 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(-c2ccncc2)s1.
What is the InChIKey of 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is BSPHQWQMWIUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11).
What are the key properties of 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione?
5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 195.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 5300214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).