N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H22N2OS — CID 115733933

IUPACN-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC1CCSCC1)C1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2OS/c19-16(18-10-12-5-7-20-8-6-12)15-9-13-3-1-2-4-14(13)11-17-15/h1-4,12,15,17H,5-11H2,(H,18,19)
InChIKeyFZHOPCRKZCJYGZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.96
Rot. Bonds3

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

N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 115733933) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID115733933
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC1CCSCC1)C1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2OS/c19-16(18-10-12-5-7-20-8-6-12)15-9-13-3-1-2-4-14(13)11-17-15/h1-4,12,15,17H,5-11H2,(H,18,19)
InChIKeyFZHOPCRKZCJYGZ-UHFFFAOYSA-N
XLogP1.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1-methylpiperidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896407
N-[[4-(cyclohexylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667822
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-(2-cyclopropyl-2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63297112
N-[(2,2-dimethylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103796884
N-[[4-(furan-2-ylmethylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4904028
(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896132
(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896399
N-[2-(cyclopropylmethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119307301
(3R)-N-[[4-[(2,4-dimethylphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909822
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 51645949

Frequently Asked Questions

What is the IUPAC name of N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 115733933) is N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCC1CCSCC1)C1Cc2ccccc2CN1.
What is the InChIKey of N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is FZHOPCRKZCJYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16(18-10-12-5-7-20-8-6-12)15-9-13-3-1-2-4-14(13)11-17-15/h1-4,12,15,17H,5-11H2,(H,18,19).
What are the key properties of N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 115733933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).