5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione

C6H5N5O2S2 — CID 14594849

IUPAC5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCn1c([N+](=O)[O-])cnc1-c1n[nH]c(=S)s1
InChIInChI=1S/C6H5N5O2S2/c1-10-3(11(12)13)2-7-4(10)5-8-9-6(14)15-5/h2H,1H3,(H,9,14)
InChIKeyVFZZCONONNINGC-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.51
Rot. Bonds2

About 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione

5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 14594849) has the molecular formula C6H5N5O2S2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID14594849
Molecular FormulaC6H5N5O2S2
Molecular Weight243.27 g/mol
Exact Mass242.99
IUPAC Name5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCn1c([N+](=O)[O-])cnc1-c1n[nH]c(=S)s1
InChIInChI=1S/C6H5N5O2S2/c1-10-3(11(12)13)2-7-4(10)5-8-9-6(14)15-5/h2H,1H3,(H,9,14)
InChIKeyVFZZCONONNINGC-UHFFFAOYSA-N
XLogP1.51
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione (CID 14594849) is 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione is Cn1c([N+](=O)[O-])cnc1-c1n[nH]c(=S)s1.
What is the InChIKey of 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VFZZCONONNINGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2S2/c1-10-3(11(12)13)2-7-4(10)5-8-9-6(14)15-5/h2H,1H3,(H,9,14).
What are the key properties of 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 243.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 14594849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).