2-amino-4-methyl-5-nitrothiophene-3-carbonitrile

C6H5N3O2S — CID 71365576

IUPAC2-amino-4-methyl-5-nitrothiophene-3-carbonitrile
SMILESCc1c([N+](=O)[O-])sc(N)c1C#N
InChIInChI=1S/C6H5N3O2S/c1-3-4(2-7)5(8)12-6(3)9(10)11/h8H2,1H3
InChIKeyCFBYBPOBHYGXNZ-UHFFFAOYSA-N
MW183.19 g/mol
LogP1.42
Rot. Bonds1

About 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile

2-amino-4-methyl-5-nitrothiophene-3-carbonitrile (PubChem CID 71365576) has the molecular formula C6H5N3O2S and a molecular weight of 183.19 g/mol. Its IUPAC name is 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-5-nitrothiophene-3-carbonitrile
PubChem CID71365576
Molecular FormulaC6H5N3O2S
Molecular Weight183.19 g/mol
Exact Mass183.01
IUPAC Name2-amino-4-methyl-5-nitrothiophene-3-carbonitrile
SMILESCc1c([N+](=O)[O-])sc(N)c1C#N
InChIInChI=1S/C6H5N3O2S/c1-3-4(2-7)5(8)12-6(3)9(10)11/h8H2,1H3
InChIKeyCFBYBPOBHYGXNZ-UHFFFAOYSA-N
XLogP1.42
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile (CID 71365576) is 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile is Cc1c([N+](=O)[O-])sc(N)c1C#N.
What is the InChIKey of 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile?
The InChIKey is CFBYBPOBHYGXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2S/c1-3-4(2-7)5(8)12-6(3)9(10)11/h8H2,1H3.
What are the key properties of 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile?
2-amino-4-methyl-5-nitrothiophene-3-carbonitrile has a molecular weight of 183.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-nitrothiophene-3-carbonitrile is sourced from PubChem (CID 71365576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).