5-amino-4-isocyanothiophene-2-carbaldehyde

C6H4N2OS — CID 58036017

IUPAC5-amino-4-isocyanothiophene-2-carbaldehyde
SMILES[C-]#[N+]c1cc(C=O)sc1N
InChIInChI=1S/C6H4N2OS/c1-8-5-2-4(3-9)10-6(5)7/h2-3H,7H2
InChIKeyVPJKWTIETGUCHD-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.69
Rot. Bonds1

About 5-amino-4-isocyanothiophene-2-carbaldehyde

5-amino-4-isocyanothiophene-2-carbaldehyde (PubChem CID 58036017) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 5-amino-4-isocyanothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-4-isocyanothiophene-2-carbaldehyde
PubChem CID58036017
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name5-amino-4-isocyanothiophene-2-carbaldehyde
SMILES[C-]#[N+]c1cc(C=O)sc1N
InChIInChI=1S/C6H4N2OS/c1-8-5-2-4(3-9)10-6(5)7/h2-3H,7H2
InChIKeyVPJKWTIETGUCHD-UHFFFAOYSA-N
XLogP1.69
TPSA47.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-isocyanothiophene-2-carbaldehyde?
The IUPAC name of 5-amino-4-isocyanothiophene-2-carbaldehyde (CID 58036017) is 5-amino-4-isocyanothiophene-2-carbaldehyde.
What is the SMILES notation for 5-amino-4-isocyanothiophene-2-carbaldehyde?
The canonical SMILES for 5-amino-4-isocyanothiophene-2-carbaldehyde is [C-]#[N+]c1cc(C=O)sc1N.
What is the InChIKey of 5-amino-4-isocyanothiophene-2-carbaldehyde?
The InChIKey is VPJKWTIETGUCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c1-8-5-2-4(3-9)10-6(5)7/h2-3H,7H2.
What are the key properties of 5-amino-4-isocyanothiophene-2-carbaldehyde?
5-amino-4-isocyanothiophene-2-carbaldehyde has a molecular weight of 152.18 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-isocyanothiophene-2-carbaldehyde is sourced from PubChem (CID 58036017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).