3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile

C14H14N2S — CID 20752767

IUPAC3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile
SMILESCc1c(SCCN)c(C#N)cc2ccccc12
InChIInChI=1S/C14H14N2S/c1-10-13-5-3-2-4-11(13)8-12(9-16)14(10)17-7-6-15/h2-5,8H,6-7,15H2,1H3
InChIKeyPWMLXHRRPFGWCN-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.07
Rot. Bonds3

About 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile

3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile (PubChem CID 20752767) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile
PubChem CID20752767
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile
SMILESCc1c(SCCN)c(C#N)cc2ccccc12
InChIInChI=1S/C14H14N2S/c1-10-13-5-3-2-4-11(13)8-12(9-16)14(10)17-7-6-15/h2-5,8H,6-7,15H2,1H3
InChIKeyPWMLXHRRPFGWCN-UHFFFAOYSA-N
XLogP3.07
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile?
The IUPAC name of 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile (CID 20752767) is 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile is Cc1c(SCCN)c(C#N)cc2ccccc12.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile?
The InChIKey is PWMLXHRRPFGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-10-13-5-3-2-4-11(13)8-12(9-16)14(10)17-7-6-15/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile?
3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile has a molecular weight of 242.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-4-methylnaphthalene-2-carbonitrile is sourced from PubChem (CID 20752767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).