(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H20N2OS — CID 113466541

IUPAC(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSC(C)CNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2OS/c1-10(18-2)8-16-14(17)13-7-11-5-3-4-6-12(11)9-15-13/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)/t10?,13-/m1/s1
InChIKeyWWFRHUBQWIACAD-JLOHTSLTSA-N
MW264.39 g/mol
LogP1.57
Rot. Bonds4

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

(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 113466541) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID113466541
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSC(C)CNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2OS/c1-10(18-2)8-16-14(17)13-7-11-5-3-4-6-12(11)9-15-13/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)/t10?,13-/m1/s1
InChIKeyWWFRHUBQWIACAD-JLOHTSLTSA-N
XLogP1.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896691
N-(2-cyclopropyl-2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63297112
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 82014376
N-(2-methyl-2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 115734396
(3R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150413
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
(3R)-N-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124610090
(3S)-N-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124589604

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 113466541) is (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CSC(C)CNC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WWFRHUBQWIACAD-JLOHTSLTSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10(18-2)8-16-14(17)13-7-11-5-3-4-6-12(11)9-15-13/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)/t10?,13-/m1/s1.
What are the key properties of (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 264.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 113466541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).