4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide

C17H24N2S — CID 43620397

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C17H24N2S/c18-17(20)15-7-5-13(6-8-15)11-19-10-9-14-3-1-2-4-16(14)12-19/h5-8,14,16H,1-4,9-12H2,(H2,18,20)
InChIKeyKTGYDIBFNZXQNK-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.33
Rot. Bonds3

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide (PubChem CID 43620397) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
PubChem CID43620397
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C17H24N2S/c18-17(20)15-7-5-13(6-8-15)11-19-10-9-14-3-1-2-4-16(14)12-19/h5-8,14,16H,1-4,9-12H2,(H2,18,20)
InChIKeyKTGYDIBFNZXQNK-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
CID 82973359
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 43246141
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048
4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169493
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridin-2-amine
CID 55046361
1-[(4-carbamothioylphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 103196061
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466
4-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 95557007

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide (CID 43620397) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CN2CCC3CCCCC3C2)cc1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide?
The InChIKey is KTGYDIBFNZXQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c18-17(20)15-7-5-13(6-8-15)11-19-10-9-14-3-1-2-4-16(14)12-19/h5-8,14,16H,1-4,9-12H2,(H2,18,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide has a molecular weight of 288.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 43620397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).