3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile

C14H13BrN4S — CID 133296520

IUPAC3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile
SMILESCC(CNc1nccnc1C#N)Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN4S/c1-10(20-12-4-2-11(15)3-5-12)9-19-14-13(8-16)17-6-7-18-14/h2-7,10H,9H2,1H3,(H,18,19)
InChIKeyLYJGRKJZZJERFA-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.70
Rot. Bonds5

About 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile

3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile (PubChem CID 133296520) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile
PubChem CID133296520
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile
SMILESCC(CNc1nccnc1C#N)Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN4S/c1-10(20-12-4-2-11(15)3-5-12)9-19-14-13(8-16)17-6-7-18-14/h2-7,10H,9H2,1H3,(H,18,19)
InChIKeyLYJGRKJZZJERFA-UHFFFAOYSA-N
XLogP3.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile (CID 133296520) is 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile is CC(CNc1nccnc1C#N)Sc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile?
The InChIKey is LYJGRKJZZJERFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-10(20-12-4-2-11(15)3-5-12)9-19-14-13(8-16)17-6-7-18-14/h2-7,10H,9H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile?
3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile has a molecular weight of 349.26 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfanylpropylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133296520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).