3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile

C16H16N4S — CID 71995891

IUPAC3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C16H16N4S/c17-10-15-16(19-8-7-18-15)20-9-6-13(11-20)12-21-14-4-2-1-3-5-14/h1-5,7-8,13H,6,9,11-12H2
InChIKeyCKPUSQCJZMTSBK-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.97
Rot. Bonds4

About 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile

3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 71995891) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID71995891
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C16H16N4S/c17-10-15-16(19-8-7-18-15)20-9-6-13(11-20)12-21-14-4-2-1-3-5-14/h1-5,7-8,13H,6,9,11-12H2
InChIKeyCKPUSQCJZMTSBK-UHFFFAOYSA-N
XLogP2.97
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 71995891) is 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCC(CSc2ccccc2)C1.
What is the InChIKey of 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is CKPUSQCJZMTSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-10-15-16(19-8-7-18-15)20-9-6-13(11-20)12-21-14-4-2-1-3-5-14/h1-5,7-8,13H,6,9,11-12H2.
What are the key properties of 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 296.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 71995891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).