5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile

C13H18BrN3S — CID 106805439

IUPAC5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccc(Br)cn1)NC
InChIInChI=1S/C13H18BrN3S/c1-3-13(10-15,16-2)7-4-8-18-12-6-5-11(14)9-17-12/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyVINSRUUAZZQMDY-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.61
Rot. Bonds7

About 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile

5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 106805439) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID106805439
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccc(Br)cn1)NC
InChIInChI=1S/C13H18BrN3S/c1-3-13(10-15,16-2)7-4-8-18-12-6-5-11(14)9-17-12/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyVINSRUUAZZQMDY-UHFFFAOYSA-N
XLogP3.61
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805440
5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255657
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805046
2-ethyl-2-(propylamino)-5-pyridin-2-ylsulfanylpentanenitrile
CID 106805180
2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
CID 106805421
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
2-ethyl-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805500
6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
CID 104623596
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 61339408

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile (CID 106805439) is 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCSc1ccc(Br)cn1)NC.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is VINSRUUAZZQMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-3-13(10-15,16-2)7-4-8-18-12-6-5-11(14)9-17-12/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile?
5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 328.28 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106805439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).