5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

C7H8N6O2S — CID 10977551

IUPAC5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(-c2nnc(N)s2)n(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N6O2S/c1-3-6(13(14)15)12(2)4(9-3)5-10-11-7(8)16-5/h1-2H3,(H2,8,11)
InChIKeyYGWYBFFYVFZABH-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.74
Rot. Bonds2

About 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 10977551) has the molecular formula C7H8N6O2S and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID10977551
Molecular FormulaC7H8N6O2S
Molecular Weight240.25 g/mol
Exact Mass240.04
IUPAC Name5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(-c2nnc(N)s2)n(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N6O2S/c1-3-6(13(14)15)12(2)4(9-3)5-10-11-7(8)16-5/h1-2H3,(H2,8,11)
InChIKeyYGWYBFFYVFZABH-UHFFFAOYSA-N
XLogP0.74
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine (CID 10977551) is 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine is Cc1nc(-c2nnc(N)s2)n(C)c1[N+](=O)[O-].
What is the InChIKey of 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YGWYBFFYVFZABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O2S/c1-3-6(13(14)15)12(2)4(9-3)5-10-11-7(8)16-5/h1-2H3,(H2,8,11).
What are the key properties of 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 240.25 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dimethyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 10977551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).