2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide

C9H12BrN3S — CID 104797290

IUPAC2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)Cc1ccc(Br)cn1
InChIInChI=1S/C9H12BrN3S/c1-13(6-9(11)14)5-8-3-2-7(10)4-12-8/h2-4H,5-6H2,1H3,(H2,11,14)
InChIKeyGPEDBADEZJEMQX-UHFFFAOYSA-N
MW274.19 g/mol
LogP1.56
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide

2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide (PubChem CID 104797290) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide
PubChem CID104797290
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)Cc1ccc(Br)cn1
InChIInChI=1S/C9H12BrN3S/c1-13(6-9(11)14)5-8-3-2-7(10)4-12-8/h2-4H,5-6H2,1H3,(H2,11,14)
InChIKeyGPEDBADEZJEMQX-UHFFFAOYSA-N
XLogP1.56
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-pyridinyl)methyl]-3,3,3-trifluoro-N-methylpropan-1-amine
CID 115622453
N-[(5-bromo-2-pyridinyl)methyl]-N-methylbutan-1-amine
CID 115622395
5-bromo-N-[(5-bromo-2-pyridinyl)methyl]-N-methylpentan-1-amine
CID 107204834
N-[(5-bromo-2-pyridinyl)methyl]-N-methyl-2-methylsulfonylethanamine
CID 115622483
1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]-N-methylmethanamine
CID 115622448
2-[(2-amino-2-oxoethyl)-[(5-bromo-2-pyridinyl)methyl]amino]acetic acid
CID 107440806
3-[[(5-bromo-2-pyridinyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 104797610
2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide
CID 82866933
1-[[(5-bromo-2-pyridinyl)methyl-methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416318
4-[(5-bromo-2-pyridinyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 104797612
N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 113409255
N-[(5-bromo-2-pyridinyl)methyl]-N,4-dimethylpentan-2-amine
CID 115622616

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide (CID 104797290) is 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide is CN(CC(N)=S)Cc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide?
The InChIKey is GPEDBADEZJEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c1-13(6-9(11)14)5-8-3-2-7(10)4-12-8/h2-4H,5-6H2,1H3,(H2,11,14).
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide?
2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide has a molecular weight of 274.19 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide is sourced from PubChem (CID 104797290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).