3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile

C18H16N4S — CID 133284051

IUPAC3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCCSCc1cccc2ccccc12
InChIInChI=1S/C18H16N4S/c19-12-17-18(21-9-8-20-17)22-10-11-23-13-15-6-3-5-14-4-1-2-7-16(14)15/h1-9H,10-11,13H2,(H,21,22)
InChIKeyQUKWZJVZQFGMTD-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.85
Rot. Bonds6

About 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile

3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile (PubChem CID 133284051) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile
PubChem CID133284051
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCCSCc1cccc2ccccc12
InChIInChI=1S/C18H16N4S/c19-12-17-18(21-9-8-20-17)22-10-11-23-13-15-6-3-5-14-4-1-2-7-16(14)15/h1-9H,10-11,13H2,(H,21,22)
InChIKeyQUKWZJVZQFGMTD-UHFFFAOYSA-N
XLogP3.85
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile (CID 133284051) is 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile is N#Cc1nccnc1NCCSCc1cccc2ccccc12.
What is the InChIKey of 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile?
The InChIKey is QUKWZJVZQFGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c19-12-17-18(21-9-8-20-17)22-10-11-23-13-15-6-3-5-14-4-1-2-7-16(14)15/h1-9H,10-11,13H2,(H,21,22).
What are the key properties of 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile?
3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile has a molecular weight of 320.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(naphthalen-1-ylmethylsulfanyl)ethylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).