5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C8H8F3N3O4S — CID 69144341

IUPAC5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7N3O2S.C2HF3O2/c7-6(8)9-4-2-1-3(12-4)5(10)11;3-2(4,5)1(6)7/h1-2H,(H,10,11)(H4,7,8,9);(H,6,7)
InChIKeyDDJKXQTXTQPMMZ-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.98
Rot. Bonds2

About 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69144341) has the molecular formula C8H8F3N3O4S and a molecular weight of 299.23 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69144341
Molecular FormulaC8H8F3N3O4S
Molecular Weight299.23 g/mol
Exact Mass299.02
IUPAC Name5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7N3O2S.C2HF3O2/c7-6(8)9-4-2-1-3(12-4)5(10)11;3-2(4,5)1(6)7/h1-2H,(H,10,11)(H4,7,8,9);(H,6,7)
InChIKeyDDJKXQTXTQPMMZ-UHFFFAOYSA-N
XLogP0.98
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69144341) is 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(C(=O)O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DDJKXQTXTQPMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S.C2HF3O2/c7-6(8)9-4-2-1-3(12-4)5(10)11;3-2(4,5)1(6)7/h1-2H,(H,10,11)(H4,7,8,9);(H,6,7).
What are the key properties of 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 299.23 g/mol, XLogP of 0.98, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69144341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).