4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide

C17H24N2OS — CID 81273043

IUPAC4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide
SMILESCc1cc(N2CCC3(O)CCCCC3C2)ccc1C(N)=S
InChIInChI=1S/C17H24N2OS/c1-12-10-14(5-6-15(12)16(18)21)19-9-8-17(20)7-3-2-4-13(17)11-19/h5-6,10,13,20H,2-4,7-9,11H2,1H3,(H2,18,21)
InChIKeyJNRNQBAYPZGTNQ-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.76
Rot. Bonds2

About 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide (PubChem CID 81273043) 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)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide
PubChem CID81273043
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)-2-methylbenzenecarbothioamide
SMILESCc1cc(N2CCC3(O)CCCCC3C2)ccc1C(N)=S
InChIInChI=1S/C17H24N2OS/c1-12-10-14(5-6-15(12)16(18)21)19-9-8-17(20)7-3-2-4-13(17)11-19/h5-6,10,13,20H,2-4,7-9,11H2,1H3,(H2,18,21)
InChIKeyJNRNQBAYPZGTNQ-UHFFFAOYSA-N
XLogP2.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.76
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)-2-methylbenzenecarbothioamide with MolForge

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Related Compounds

2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097901
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide
CID 81268916
2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115487103
2-(6-methylpyridazin-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116309
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 81275990
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 81107513
2-(3-amino-4-methyl-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097045
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
CID 81268147
2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095413
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide
CID 114769124

Frequently Asked Questions

What is the IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide (CID 81273043) is 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide is Cc1cc(N2CCC3(O)CCCCC3C2)ccc1C(N)=S.
What is the InChIKey of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide?
The InChIKey is JNRNQBAYPZGTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-12-10-14(5-6-15(12)16(18)21)19-9-8-17(20)7-3-2-4-13(17)11-19/h5-6,10,13,20H,2-4,7-9,11H2,1H3,(H2,18,21).
What are the key properties of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide?
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide has a molecular weight of 304.46 g/mol, XLogP of 2.76, 2 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)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81273043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).