N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H18N2OS — CID 24692281

IUPACN-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C17H18N2OS/c1-21-15-8-6-14(7-9-15)19-17(20)16-10-12-4-2-3-5-13(12)11-18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20)
InChIKeyFQEFMELCJDVJDJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.06
Rot. Bonds3

About N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 24692281) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID24692281
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C17H18N2OS/c1-21-15-8-6-14(7-9-15)19-17(20)16-10-12-4-2-3-5-13(12)11-18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20)
InChIKeyFQEFMELCJDVJDJ-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896468
N-[4-(2-hydroxyethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279684
N-(6-fluoro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103794922
(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896209
N-[4-(2-hydroxycyclohexyl)oxyphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119329352
(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117075909
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43124629
N-(1,2-oxazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62902385

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 24692281) is N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CSc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is FQEFMELCJDVJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-21-15-8-6-14(7-9-15)19-17(20)16-10-12-4-2-3-5-13(12)11-18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20).
What are the key properties of N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 24692281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).