N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C15H22N2OS — CID 115739946

IUPACN-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCSCC(C)NC(=O)C1NCCc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-3-19-10-11(2)17-15(18)14-13-7-5-4-6-12(13)8-9-16-14/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyAFVUVRMFKISHAA-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.13
Rot. Bonds5

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

N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 115739946) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID115739946
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCSCC(C)NC(=O)C1NCCc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-3-19-10-11(2)17-15(18)14-13-7-5-4-6-12(13)8-9-16-14/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyAFVUVRMFKISHAA-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114417295
N-hexan-3-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62118209
(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
CID 107565087
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103815072
N-[(1S)-1-pyridin-2-ylethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 81392055
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106255116
N-butan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 82086263
N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 86813984

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 115739946) is N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is CCSCC(C)NC(=O)C1NCCc2ccccc21.
What is the InChIKey of N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is AFVUVRMFKISHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-19-10-11(2)17-15(18)14-13-7-5-4-6-12(13)8-9-16-14/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 278.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 115739946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).