4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile

C14H18BrN3S — CID 64712154

IUPAC4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)Sc1ncccc1Br
InChIInChI=1S/C14H18BrN3S/c1-10(19-13-12(15)4-3-7-17-13)8-14(2,9-16)18-11-5-6-11/h3-4,7,10-11,18H,5-6,8H2,1-2H3
InChIKeyDJRFGTSQDVZWBN-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.75
Rot. Bonds6

About 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile

4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile (PubChem CID 64712154) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile
PubChem CID64712154
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)Sc1ncccc1Br
InChIInChI=1S/C14H18BrN3S/c1-10(19-13-12(15)4-3-7-17-13)8-14(2,9-16)18-11-5-6-11/h3-4,7,10-11,18H,5-6,8H2,1-2H3
InChIKeyDJRFGTSQDVZWBN-UHFFFAOYSA-N
XLogP3.75
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile (CID 64712154) is 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile is CC(CC(C)(C#N)NC1CC1)Sc1ncccc1Br.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile?
The InChIKey is DJRFGTSQDVZWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-10(19-13-12(15)4-3-7-17-13)8-14(2,9-16)18-11-5-6-11/h3-4,7,10-11,18H,5-6,8H2,1-2H3.
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile?
4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile has a molecular weight of 340.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile is sourced from PubChem (CID 64712154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).