4-bromo-1,3-thiazole-2-carbothialdehyde

C4H2BrNS2 — CID 2763268

IUPAC4-bromo-1,3-thiazole-2-carbothialdehyde
SMILESS=Cc1nc(Br)cs1
InChIInChI=1S/C4H2BrNS2/c5-3-2-8-4(1-7)6-3/h1-2H
InChIKeyOUNYTNPMJYMPKC-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.25
Rot. Bonds1

About 4-bromo-1,3-thiazole-2-carbothialdehyde

4-bromo-1,3-thiazole-2-carbothialdehyde (PubChem CID 2763268) has the molecular formula C4H2BrNS2 and a molecular weight of 208.11 g/mol. Its IUPAC name is 4-bromo-1,3-thiazole-2-carbothialdehyde.

Molecular Properties

Compound Name4-bromo-1,3-thiazole-2-carbothialdehyde
PubChem CID2763268
Molecular FormulaC4H2BrNS2
Molecular Weight208.11 g/mol
Exact Mass206.88
IUPAC Name4-bromo-1,3-thiazole-2-carbothialdehyde
SMILESS=Cc1nc(Br)cs1
InChIInChI=1S/C4H2BrNS2/c5-3-2-8-4(1-7)6-3/h1-2H
InChIKeyOUNYTNPMJYMPKC-UHFFFAOYSA-N
XLogP2.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-thiazole-2-carbothialdehyde?
The IUPAC name of 4-bromo-1,3-thiazole-2-carbothialdehyde (CID 2763268) is 4-bromo-1,3-thiazole-2-carbothialdehyde.
What is the SMILES notation for 4-bromo-1,3-thiazole-2-carbothialdehyde?
The canonical SMILES for 4-bromo-1,3-thiazole-2-carbothialdehyde is S=Cc1nc(Br)cs1.
What is the InChIKey of 4-bromo-1,3-thiazole-2-carbothialdehyde?
The InChIKey is OUNYTNPMJYMPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNS2/c5-3-2-8-4(1-7)6-3/h1-2H.
What are the key properties of 4-bromo-1,3-thiazole-2-carbothialdehyde?
4-bromo-1,3-thiazole-2-carbothialdehyde has a molecular weight of 208.11 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-thiazole-2-carbothialdehyde is sourced from PubChem (CID 2763268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).