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

C8H13BrN2S — CID 131132172

IUPAC5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCCNC(=S)N1CCC=C(Br)C1
InChIInChI=1S/C8H13BrN2S/c1-2-10-8(12)11-5-3-4-7(9)6-11/h4H,2-3,5-6H2,1H3,(H,10,12)
InChIKeyAWNRJFVMCWXBLB-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.87
Rot. Bonds1

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

5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 131132172) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound Name5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID131132172
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCCNC(=S)N1CCC=C(Br)C1
InChIInChI=1S/C8H13BrN2S/c1-2-10-8(12)11-5-3-4-7(9)6-11/h4H,2-3,5-6H2,1H3,(H,10,12)
InChIKeyAWNRJFVMCWXBLB-UHFFFAOYSA-N
XLogP1.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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
N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 13034316
N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 127012113
5-bromo-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 127017430
5-methyl-N-propyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130618934
N,5-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130618965
4-methyl-N-propyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130661022
1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea
CID 130677604
5-bromo-N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131106333

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 131132172) is 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide is CCNC(=S)N1CCC=C(Br)C1.
What is the InChIKey of 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is AWNRJFVMCWXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-2-10-8(12)11-5-3-4-7(9)6-11/h4H,2-3,5-6H2,1H3,(H,10,12).
What are the key properties of 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 249.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 131132172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).