1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide

C12H16N2OS — CID 51368359

IUPAC1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
SMILESCSc1nc(C)c2c(c1C(N)=O)CCCC2
InChIInChI=1S/C12H16N2OS/c1-7-8-5-3-4-6-9(8)10(11(13)15)12(14-7)16-2/h3-6H2,1-2H3,(H2,13,15)
InChIKeyUDDFESIPJFWVFH-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.09
Rot. Bonds2

About 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide

1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide (PubChem CID 51368359) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
PubChem CID51368359
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
SMILESCSc1nc(C)c2c(c1C(N)=O)CCCC2
InChIInChI=1S/C12H16N2OS/c1-7-8-5-3-4-6-9(8)10(11(13)15)12(14-7)16-2/h3-6H2,1-2H3,(H2,13,15)
InChIKeyUDDFESIPJFWVFH-UHFFFAOYSA-N
XLogP2.09
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Amino-5-methyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 947413
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
Ethyl {[3-(aminocarbonyl)-5-ethyl-4,6-dimethyl-2-pyridinyl]thio}acetate
CID 969569
1-Amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 703554
Methyl {[3-(aminocarbonyl)-4,5,6-trimethyl-2-pyridinyl]thio}acetate
CID 2108154
4,6-Dimethyl-2-methylsulfanyl-nicotinamide
CID 601656
4,6-Dimethyl-2-propylsulfanyl-nicotinamide
CID 2906254
4,6-Dimethyl-2-{[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thio}nicotinamide
CID 972613
4,6-Dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylpyridine-3-carboxamide
CID 2385910
5-Ethyl-2-(ethylthio)-4,6-dimethylnicotinamide
CID 975238
2-(Methylthio)-6-phenylnicotinamide
CID 2215090
2-((3-Cyano-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl)thio)acetamide
CID 2941370

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide (CID 51368359) is 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide is CSc1nc(C)c2c(c1C(N)=O)CCCC2.
What is the InChIKey of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is UDDFESIPJFWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-7-8-5-3-4-6-9(8)10(11(13)15)12(14-7)16-2/h3-6H2,1-2H3,(H2,13,15).
What are the key properties of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide?
1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 236.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51368359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).