5-bromo-4-methylthiophene-2-carbonyl isocyanate

C7H4BrNO2S — CID 103513021

IUPAC5-bromo-4-methylthiophene-2-carbonyl isocyanate
SMILESCc1cc(C(=O)N=C=O)sc1Br
InChIInChI=1S/C7H4BrNO2S/c1-4-2-5(12-6(4)8)7(11)9-3-10/h2H,1H3
InChIKeyHJEHVWKLILHIIY-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.30
Rot. Bonds1

About 5-bromo-4-methylthiophene-2-carbonyl isocyanate

5-bromo-4-methylthiophene-2-carbonyl isocyanate (PubChem CID 103513021) has the molecular formula C7H4BrNO2S and a molecular weight of 246.08 g/mol. Its IUPAC name is 5-bromo-4-methylthiophene-2-carbonyl isocyanate.

Molecular Properties

Compound Name5-bromo-4-methylthiophene-2-carbonyl isocyanate
PubChem CID103513021
Molecular FormulaC7H4BrNO2S
Molecular Weight246.08 g/mol
Exact Mass244.91
IUPAC Name5-bromo-4-methylthiophene-2-carbonyl isocyanate
SMILESCc1cc(C(=O)N=C=O)sc1Br
InChIInChI=1S/C7H4BrNO2S/c1-4-2-5(12-6(4)8)7(11)9-3-10/h2H,1H3
InChIKeyHJEHVWKLILHIIY-UHFFFAOYSA-N
XLogP2.30
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methylthiophene-2-carbonyl isocyanate?
The IUPAC name of 5-bromo-4-methylthiophene-2-carbonyl isocyanate (CID 103513021) is 5-bromo-4-methylthiophene-2-carbonyl isocyanate.
What is the SMILES notation for 5-bromo-4-methylthiophene-2-carbonyl isocyanate?
The canonical SMILES for 5-bromo-4-methylthiophene-2-carbonyl isocyanate is Cc1cc(C(=O)N=C=O)sc1Br.
What is the InChIKey of 5-bromo-4-methylthiophene-2-carbonyl isocyanate?
The InChIKey is HJEHVWKLILHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO2S/c1-4-2-5(12-6(4)8)7(11)9-3-10/h2H,1H3.
What are the key properties of 5-bromo-4-methylthiophene-2-carbonyl isocyanate?
5-bromo-4-methylthiophene-2-carbonyl isocyanate has a molecular weight of 246.08 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methylthiophene-2-carbonyl isocyanate is sourced from PubChem (CID 103513021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).