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

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CID 8813525
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CID 19827293
6-[(4-Fluoropiperidin-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 89442979
6-[(4-Fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 140650576
1-(5-bromo-6-methylsulfanyl-3-pyridinyl)-N-ethyl-2,2,2-trifluoroethanamine
CID 167117046
2-(3-Bromo-benzylsulfanyl)-isonicotinonitrile
CID 477444
2-(4-Bromo-benzylsulfanyl)-isonicotinonitrile
CID 477445
3-Bromo-2-tert-butylsulfanylpyridine
CID 61373013
5-Bromo-2-(3-butenylthio)pyridine
CID 23250698
3-Bromo-2-butylsulfanylpyridine
CID 61374881
3-[6-[(5-Bromo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine
CID 3038806

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).