4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide

C17H24N2OS — CID 81096048

IUPAC4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C17H24N2OS/c18-16(21)14-6-4-13(5-7-14)11-19-10-9-17(20)8-2-1-3-15(17)12-19/h4-7,15,20H,1-3,8-12H2,(H2,18,21)
InChIKeyJTKFKPPCWJFLSS-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.45
Rot. Bonds3

About 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide

4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide (PubChem CID 81096048) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
PubChem CID81096048
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C17H24N2OS/c18-16(21)14-6-4-13(5-7-14)11-19-10-9-17(20)8-2-1-3-15(17)12-19/h4-7,15,20H,1-3,8-12H2,(H2,18,21)
InChIKeyJTKFKPPCWJFLSS-UHFFFAOYSA-N
XLogP2.45
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide with MolForge

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Related Compounds

2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107910
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 107878578
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 81096894
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184

Frequently Asked Questions

What is the IUPAC name of 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide (CID 81096048) is 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCC3(O)CCCCC3C2)cc1.
What is the InChIKey of 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide?
The InChIKey is JTKFKPPCWJFLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c18-16(21)14-6-4-13(5-7-14)11-19-10-9-17(20)8-2-1-3-15(17)12-19/h4-7,15,20H,1-3,8-12H2,(H2,18,21).
What are the key properties of 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide?
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide has a molecular weight of 304.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 81096048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).