5-bromothiophene-3-carbonyl isocyanate

C6H2BrNO2S — CID 103513067

IUPAC5-bromothiophene-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1csc(Br)c1
InChIInChI=1S/C6H2BrNO2S/c7-5-1-4(2-11-5)6(10)8-3-9/h1-2H
InChIKeyCLWPFQPLUOTCGD-UHFFFAOYSA-N
MW232.06 g/mol
LogP1.99
Rot. Bonds1

About 5-bromothiophene-3-carbonyl isocyanate

5-bromothiophene-3-carbonyl isocyanate (PubChem CID 103513067) has the molecular formula C6H2BrNO2S and a molecular weight of 232.06 g/mol. Its IUPAC name is 5-bromothiophene-3-carbonyl isocyanate.

Molecular Properties

Compound Name5-bromothiophene-3-carbonyl isocyanate
PubChem CID103513067
Molecular FormulaC6H2BrNO2S
Molecular Weight232.06 g/mol
Exact Mass230.90
IUPAC Name5-bromothiophene-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1csc(Br)c1
InChIInChI=1S/C6H2BrNO2S/c7-5-1-4(2-11-5)6(10)8-3-9/h1-2H
InChIKeyCLWPFQPLUOTCGD-UHFFFAOYSA-N
XLogP1.99
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.06
LogP ≤ 51.99
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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Related Compounds

5-bromo-N-(ethyl-methyl-oxo-λ6-sulfanylidene)thiophene-3-carboxamide
CID 130892686
1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one
CID 105117350
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398
(5-bromothiophen-3-yl)-cyclohexylmethanone
CID 105076809
1-(5-bromothiophen-3-yl)-2-methoxyethanone
CID 105114983
1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea
CID 86835866
(5-bromothiophen-3-yl)-(2,4,5-trimethylphenyl)methanone
CID 105105721
1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 105106783
5-methylfuran-3-carbonyl isocyanate
CID 103512968
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 43354005
(5-bromothiophen-3-yl)-(2-chlorophenyl)methanone
CID 105081417
1-(5-bromothiophen-3-yl)hexan-1-one
CID 105087588

Frequently Asked Questions

What is the IUPAC name of 5-bromothiophene-3-carbonyl isocyanate?
The IUPAC name of 5-bromothiophene-3-carbonyl isocyanate (CID 103513067) is 5-bromothiophene-3-carbonyl isocyanate.
What is the SMILES notation for 5-bromothiophene-3-carbonyl isocyanate?
The canonical SMILES for 5-bromothiophene-3-carbonyl isocyanate is O=C=NC(=O)c1csc(Br)c1.
What is the InChIKey of 5-bromothiophene-3-carbonyl isocyanate?
The InChIKey is CLWPFQPLUOTCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrNO2S/c7-5-1-4(2-11-5)6(10)8-3-9/h1-2H.
What are the key properties of 5-bromothiophene-3-carbonyl isocyanate?
5-bromothiophene-3-carbonyl isocyanate has a molecular weight of 232.06 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromothiophene-3-carbonyl isocyanate is sourced from PubChem (CID 103513067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).