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

C7H11BrN2S — CID 127017430

IUPAC5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCNC(=S)N1CCC=C(Br)C1
InChIInChI=1S/C7H11BrN2S/c1-9-7(11)10-4-2-3-6(8)5-10/h3H,2,4-5H2,1H3,(H,9,11)
InChIKeyZLSPTZYMQBJIJU-UHFFFAOYSA-N
MW235.15 g/mol
LogP1.48
Rot. Bonds

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

5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 127017430) has the molecular formula C7H11BrN2S and a molecular weight of 235.15 g/mol. Its IUPAC name is 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound Name5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID127017430
Molecular FormulaC7H11BrN2S
Molecular Weight235.15 g/mol
Exact Mass233.98
IUPAC Name5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCNC(=S)N1CCC=C(Br)C1
InChIInChI=1S/C7H11BrN2S/c1-9-7(11)10-4-2-3-6(8)5-10/h3H,2,4-5H2,1H3,(H,9,11)
InChIKeyZLSPTZYMQBJIJU-UHFFFAOYSA-N
XLogP1.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 51.48
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-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 13034316
N,5-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130618965
5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131106333
5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131132172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 127017430) is 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide is CNC(=S)N1CCC=C(Br)C1.
What is the InChIKey of 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is ZLSPTZYMQBJIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2S/c1-9-7(11)10-4-2-3-6(8)5-10/h3H,2,4-5H2,1H3,(H,9,11).
What are the key properties of 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 235.15 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 127017430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).