3-bromothiophene-2-carbonyl isothiocyanate

C6H2BrNOS2 — CID 63796412

IUPAC3-bromothiophene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1sccc1Br
InChIInChI=1S/C6H2BrNOS2/c7-4-1-2-11-5(4)6(9)8-3-10/h1-2H
InChIKeyBQECXOBHUFFGHJ-UHFFFAOYSA-N
MW248.13 g/mol
LogP2.75
Rot. Bonds1

About 3-bromothiophene-2-carbonyl isothiocyanate

3-bromothiophene-2-carbonyl isothiocyanate (PubChem CID 63796412) has the molecular formula C6H2BrNOS2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 3-bromothiophene-2-carbonyl isothiocyanate.

Molecular Properties

Compound Name3-bromothiophene-2-carbonyl isothiocyanate
PubChem CID63796412
Molecular FormulaC6H2BrNOS2
Molecular Weight248.13 g/mol
Exact Mass246.88
IUPAC Name3-bromothiophene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1sccc1Br
InChIInChI=1S/C6H2BrNOS2/c7-4-1-2-11-5(4)6(9)8-3-10/h1-2H
InChIKeyBQECXOBHUFFGHJ-UHFFFAOYSA-N
XLogP2.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromothiophene-2-carboxamide
CID 605722
3-Bromothiophene-2-carboxamide
CID 605721
2-Thiophenecarbonyl isocyanate
CID 12608539
4-Bromo-2-thiophenecarboxamide
CID 12836067
3,5-Dibromothiophene-2-carboxamide
CID 85536412
Thiophene-2-carbonyl isothiocyanate
CID 15917157
3-Methylthio-thiophene-2-carboxamide
CID 599477
Thieno-1,3-thiazin-4-one
CID 129858004
4-Bromo-5-fluorothiophene-2-carboxamide
CID 121229201
N-[bis(ethylsulfanyl)methylidene]thiophene-2-carboxamide
CID 102460578
N-[bis(methylsulfanyl)methylidene]thiophene-2-carboxamide
CID 12795146
4,5-Dibromothiophene-2-carboxamide
CID 15790563

Frequently Asked Questions

What is the IUPAC name of 3-bromothiophene-2-carbonyl isothiocyanate?
The IUPAC name of 3-bromothiophene-2-carbonyl isothiocyanate (CID 63796412) is 3-bromothiophene-2-carbonyl isothiocyanate.
What is the SMILES notation for 3-bromothiophene-2-carbonyl isothiocyanate?
The canonical SMILES for 3-bromothiophene-2-carbonyl isothiocyanate is O=C(N=C=S)c1sccc1Br.
What is the InChIKey of 3-bromothiophene-2-carbonyl isothiocyanate?
The InChIKey is BQECXOBHUFFGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrNOS2/c7-4-1-2-11-5(4)6(9)8-3-10/h1-2H.
What are the key properties of 3-bromothiophene-2-carbonyl isothiocyanate?
3-bromothiophene-2-carbonyl isothiocyanate has a molecular weight of 248.13 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromothiophene-2-carbonyl isothiocyanate is sourced from PubChem (CID 63796412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).