5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide

C8H13BrN2S — CID 131106333

IUPAC5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCNC(=S)N1CCC(C)=C(Br)C1
InChIInChI=1S/C8H13BrN2S/c1-6-3-4-11(5-7(6)9)8(12)10-2/h3-5H2,1-2H3,(H,10,12)
InChIKeyIWUUVJRAEHKFHV-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.87
Rot. Bonds

About 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide

5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 131106333) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound Name5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID131106333
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCNC(=S)N1CCC(C)=C(Br)C1
InChIInChI=1S/C8H13BrN2S/c1-6-3-4-11(5-7(6)9)8(12)10-2/h3-5H2,1-2H3,(H,10,12)
InChIKeyIWUUVJRAEHKFHV-UHFFFAOYSA-N
XLogP1.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131129978
5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 127017430
5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131132172
N-ethyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131155835

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 131106333) is 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide is CNC(=S)N1CCC(C)=C(Br)C1.
What is the InChIKey of 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is IWUUVJRAEHKFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-6-3-4-11(5-7(6)9)8(12)10-2/h3-5H2,1-2H3,(H,10,12).
What are the key properties of 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 249.18 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 131106333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).