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

C14H20BrN3S — CID 106805440

IUPAC5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCSc1ccc(Br)cn1
InChIInChI=1S/C14H20BrN3S/c1-3-14(11-16,18-4-2)8-5-9-19-13-7-6-12(15)10-17-13/h6-7,10,18H,3-5,8-9H2,1-2H3
InChIKeyWMWHOFQRPZTESG-UHFFFAOYSA-N
MW342.31 g/mol
LogP4.00
Rot. Bonds8

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

5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile (PubChem CID 106805440) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
PubChem CID106805440
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCSc1ccc(Br)cn1
InChIInChI=1S/C14H20BrN3S/c1-3-14(11-16,18-4-2)8-5-9-19-13-7-6-12(15)10-17-13/h6-7,10,18H,3-5,8-9H2,1-2H3
InChIKeyWMWHOFQRPZTESG-UHFFFAOYSA-N
XLogP4.00
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.00
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-(methylamino)pentanenitrile
CID 106805439
5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255657
2-ethyl-2-(propylamino)-5-pyridin-2-ylsulfanylpentanenitrile
CID 106805180
2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
CID 106805421
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805243
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106924769
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 64709430
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
CID 104623596
5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol
CID 64819078
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-(ethylamino)pentanenitrile?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile (CID 106805440) is 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile is CCNC(C#N)(CC)CCCSc1ccc(Br)cn1.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile?
The InChIKey is WMWHOFQRPZTESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-3-14(11-16,18-4-2)8-5-9-19-13-7-6-12(15)10-17-13/h6-7,10,18H,3-5,8-9H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile?
5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile has a molecular weight of 342.31 g/mol, XLogP of 4.00, 8 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-(ethylamino)pentanenitrile is sourced from PubChem (CID 106805440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).