5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C9H6N4O2S2 — CID 122172768

IUPAC5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESO=[N+]([O-])c1ccccc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6N4O2S2/c14-13(15)7-4-2-1-3-6(7)5-10-8-11-12-9(16)17-8/h1-5H,(H,12,16)/b10-5+
InChIKeyHJEFMAIOJLEDJU-BJMVGYQFSA-N
MW266.31 g/mol
LogP2.86
Rot. Bonds3

About 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 122172768) has the molecular formula C9H6N4O2S2 and a molecular weight of 266.31 g/mol. Its IUPAC name is 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID122172768
Molecular FormulaC9H6N4O2S2
Molecular Weight266.31 g/mol
Exact Mass265.99
IUPAC Name5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESO=[N+]([O-])c1ccccc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6N4O2S2/c14-13(15)7-4-2-1-3-6(7)5-10-8-11-12-9(16)17-8/h1-5H,(H,12,16)/b10-5+
InChIKeyHJEFMAIOJLEDJU-BJMVGYQFSA-N
XLogP2.86
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 122172768) is 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is O=[N+]([O-])c1ccccc1/C=N/c1n[nH]c(=S)s1.
What is the InChIKey of 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is HJEFMAIOJLEDJU-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H6N4O2S2/c14-13(15)7-4-2-1-3-6(7)5-10-8-11-12-9(16)17-8/h1-5H,(H,12,16)/b10-5+.
What are the key properties of 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 266.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(2-nitrophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 122172768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).