6-bromo-2,3-dimethylquinoline-4-carbothioamide

C12H11BrN2S — CID 71390196

IUPAC6-bromo-2,3-dimethylquinoline-4-carbothioamide
SMILESCc1nc2ccc(Br)cc2c(C(N)=S)c1C
InChIInChI=1S/C12H11BrN2S/c1-6-7(2)15-10-4-3-8(13)5-9(10)11(6)12(14)16/h3-5H,1-2H3,(H2,14,16)
InChIKeyDMCTVJKCSORBGB-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.25
Rot. Bonds1

About 6-bromo-2,3-dimethylquinoline-4-carbothioamide

6-bromo-2,3-dimethylquinoline-4-carbothioamide (PubChem CID 71390196) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is 6-bromo-2,3-dimethylquinoline-4-carbothioamide.

Molecular Properties

Compound Name6-bromo-2,3-dimethylquinoline-4-carbothioamide
PubChem CID71390196
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name6-bromo-2,3-dimethylquinoline-4-carbothioamide
SMILESCc1nc2ccc(Br)cc2c(C(N)=S)c1C
InChIInChI=1S/C12H11BrN2S/c1-6-7(2)15-10-4-3-8(13)5-9(10)11(6)12(14)16/h3-5H,1-2H3,(H2,14,16)
InChIKeyDMCTVJKCSORBGB-UHFFFAOYSA-N
XLogP3.25
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dimethylquinoline-4-carbothioamide?
The IUPAC name of 6-bromo-2,3-dimethylquinoline-4-carbothioamide (CID 71390196) is 6-bromo-2,3-dimethylquinoline-4-carbothioamide.
What is the SMILES notation for 6-bromo-2,3-dimethylquinoline-4-carbothioamide?
The canonical SMILES for 6-bromo-2,3-dimethylquinoline-4-carbothioamide is Cc1nc2ccc(Br)cc2c(C(N)=S)c1C.
What is the InChIKey of 6-bromo-2,3-dimethylquinoline-4-carbothioamide?
The InChIKey is DMCTVJKCSORBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c1-6-7(2)15-10-4-3-8(13)5-9(10)11(6)12(14)16/h3-5H,1-2H3,(H2,14,16).
What are the key properties of 6-bromo-2,3-dimethylquinoline-4-carbothioamide?
6-bromo-2,3-dimethylquinoline-4-carbothioamide has a molecular weight of 295.21 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dimethylquinoline-4-carbothioamide is sourced from PubChem (CID 71390196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).