4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile

C13H18BrN3S — CID 64709430

IUPAC4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CC(C)Sc1ccc(Br)cn1
InChIInChI=1S/C13H18BrN3S/c1-4-17-13(3,9-15)7-10(2)18-12-6-5-11(14)8-16-12/h5-6,8,10,17H,4,7H2,1-3H3
InChIKeyMPOGJKDWEIPENK-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.61
Rot. Bonds6

About 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile

4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 64709430) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile
PubChem CID64709430
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CC(C)Sc1ccc(Br)cn1
InChIInChI=1S/C13H18BrN3S/c1-4-17-13(3,9-15)7-10(2)18-12-6-5-11(14)8-16-12/h5-6,8,10,17H,4,7H2,1-3H3
InChIKeyMPOGJKDWEIPENK-UHFFFAOYSA-N
XLogP3.61
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile (CID 64709430) is 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile is CCNC(C)(C#N)CC(C)Sc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is MPOGJKDWEIPENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-4-17-13(3,9-15)7-10(2)18-12-6-5-11(14)8-16-12/h5-6,8,10,17H,4,7H2,1-3H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile has a molecular weight of 328.28 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 64709430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).