2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride

C16H24ClFN2OS — CID 120883917

IUPAC2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride
SMILESCCSC(C(=O)Nc1ccc2c(c1F)CCNC2)C(C)C.Cl
InChIInChI=1S/C16H23FN2OS.ClH/c1-4-21-15(10(2)3)16(20)19-13-6-5-11-9-18-8-7-12(11)14(13)17;/h5-6,10,15,18H,4,7-9H2,1-3H3,(H,19,20);1H
InChIKeyILKSFKKZMPRRRI-UHFFFAOYSA-N
MW346.90 g/mol
LogP3.61
Rot. Bonds5

About 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride

2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride (PubChem CID 120883917) has the molecular formula C16H24ClFN2OS and a molecular weight of 346.90 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride
PubChem CID120883917
Molecular FormulaC16H24ClFN2OS
Molecular Weight346.90 g/mol
Exact Mass346.13
IUPAC Name2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride
SMILESCCSC(C(=O)Nc1ccc2c(c1F)CCNC2)C(C)C.Cl
InChIInChI=1S/C16H23FN2OS.ClH/c1-4-21-15(10(2)3)16(20)19-13-6-5-11-9-18-8-7-12(11)14(13)17;/h5-6,10,15,18H,4,7-9H2,1-3H3,(H,19,20);1H
InChIKeyILKSFKKZMPRRRI-UHFFFAOYSA-N
XLogP3.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride with MolForge

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Related Compounds

(2R)-2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide
CID 120880934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
CID 120883299
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methyl-2-phenylbutanamide;hydrochloride
CID 120883137
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenyl)propanamide;hydrochloride
CID 120883861
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 120881649
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenoxy)propanamide
CID 120883970
4-butan-2-yloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882245
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride?
The IUPAC name of 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride (CID 120883917) is 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride is CCSC(C(=O)Nc1ccc2c(c1F)CCNC2)C(C)C.Cl.
What is the InChIKey of 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride?
The InChIKey is ILKSFKKZMPRRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS.ClH/c1-4-21-15(10(2)3)16(20)19-13-6-5-11-9-18-8-7-12(11)14(13)17;/h5-6,10,15,18H,4,7-9H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride?
2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride has a molecular weight of 346.90 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120883917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).