2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide

C19H19N3OS — CID 929998

IUPAC2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C19H19N3OS/c1-12-6-8-13(9-7-12)18-15-5-3-2-4-14(15)16(10-20)19(22-18)24-11-17(21)23/h6-9H,2-5,11H2,1H3,(H2,21,23)
InChIKeyHRFTVDVJYCOLES-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.38
Rot. Bonds4

About 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide

2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide (PubChem CID 929998) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide
PubChem CID929998
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C19H19N3OS/c1-12-6-8-13(9-7-12)18-15-5-3-2-4-14(15)16(10-20)19(22-18)24-11-17(21)23/h6-9H,2-5,11H2,1H3,(H2,21,23)
InChIKeyHRFTVDVJYCOLES-UHFFFAOYSA-N
XLogP3.38
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide (CID 929998) is 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)cc1.
What is the InChIKey of 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide?
The InChIKey is HRFTVDVJYCOLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-12-6-8-13(9-7-12)18-15-5-3-2-4-14(15)16(10-20)19(22-18)24-11-17(21)23/h6-9H,2-5,11H2,1H3,(H2,21,23).
What are the key properties of 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide?
2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide has a molecular weight of 337.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 929998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).