5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione

C7H4N4O2S3 — CID 2765811

IUPAC5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESO=[N+]([O-])c1cccnc1Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H4N4O2S3/c12-11(13)4-2-1-3-8-5(4)15-7-10-9-6(14)16-7/h1-3H,(H,9,14)
InChIKeyAPDJURLGRLOQEF-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.66
Rot. Bonds3

About 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2765811) has the molecular formula C7H4N4O2S3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2765811
Molecular FormulaC7H4N4O2S3
Molecular Weight272.34 g/mol
Exact Mass271.95
IUPAC Name5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESO=[N+]([O-])c1cccnc1Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H4N4O2S3/c12-11(13)4-2-1-3-8-5(4)15-7-10-9-6(14)16-7/h1-3H,(H,9,14)
InChIKeyAPDJURLGRLOQEF-UHFFFAOYSA-N
XLogP2.66
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18194883
5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4967273
3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole
CID 12542674
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 17495846
3-chloro-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-oxadiazole
CID 14182087
[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
CID 134101557
2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532
2,3-dinitropyridine;hydrazine
CID 175406944

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 2765811) is 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione is O=[N+]([O-])c1cccnc1Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is APDJURLGRLOQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O2S3/c12-11(13)4-2-1-3-8-5(4)15-7-10-9-6(14)16-7/h1-3H,(H,9,14).
What are the key properties of 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 272.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2765811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).