N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine

C7H6N4O3S — CID 23797002

IUPACN-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(-c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C7H6N4O3S/c1-8-7-10-9-6(15-7)4-2-3-5(14-4)11(12)13/h2-3H,1H3,(H,8,10)
InChIKeyRAUJDUMBXIFDMJ-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.75
Rot. Bonds3

About N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine

N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 23797002) has the molecular formula C7H6N4O3S and a molecular weight of 226.22 g/mol. Its IUPAC name is N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID23797002
Molecular FormulaC7H6N4O3S
Molecular Weight226.22 g/mol
Exact Mass226.02
IUPAC NameN-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(-c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C7H6N4O3S/c1-8-7-10-9-6(15-7)4-2-3-5(14-4)11(12)13/h2-3H,1H3,(H,8,10)
InChIKeyRAUJDUMBXIFDMJ-UHFFFAOYSA-N
XLogP1.75
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine (CID 23797002) is N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine is CNc1nnc(-c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is RAUJDUMBXIFDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S/c1-8-7-10-9-6(15-7)4-2-3-5(14-4)11(12)13/h2-3H,1H3,(H,8,10).
What are the key properties of N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 226.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 23797002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).