1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C14H18N2S — CID 3700691

IUPAC1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCSc1nc(CC)c2c(c1C#N)CCCC2
InChIInChI=1S/C14H18N2S/c1-3-13-11-8-6-5-7-10(11)12(9-15)14(16-13)17-4-2/h3-8H2,1-2H3
InChIKeyYFKWFGVVUBIXRP-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.51
Rot. Bonds3

About 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3700691) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3700691
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCSc1nc(CC)c2c(c1C#N)CCCC2
InChIInChI=1S/C14H18N2S/c1-3-13-11-8-6-5-7-10(11)12(9-15)14(16-13)17-4-2/h3-8H2,1-2H3
InChIKeyYFKWFGVVUBIXRP-UHFFFAOYSA-N
XLogP3.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3700691) is 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCSc1nc(CC)c2c(c1C#N)CCCC2.
What is the InChIKey of 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is YFKWFGVVUBIXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-13-11-8-6-5-7-10(11)12(9-15)14(16-13)17-4-2/h3-8H2,1-2H3.
What are the key properties of 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-ethylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3700691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).