(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide

C17H24N2S — CID 8724671

IUPAC(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCc1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H24N2S/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-3,6-7,15-16H,4-5,8-13H2,(H,18,20)/t15-,16-/m1/s1
InChIKeyXQFBFDXOHFYZRB-HZPDHXFCSA-N
MW288.46 g/mol
LogP3.57
Rot. Bonds2

About (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide

(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide (PubChem CID 8724671) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
PubChem CID8724671
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCc1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H24N2S/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-3,6-7,15-16H,4-5,8-13H2,(H,18,20)/t15-,16-/m1/s1
InChIKeyXQFBFDXOHFYZRB-HZPDHXFCSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724716
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619
N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
N-benzyl-4-methylimidazolidine-1-carbothioamide
CID 166803860
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 95284375
(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8657792
N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
CID 10685638
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide (CID 8724671) is (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide is S=C(NCc1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is XQFBFDXOHFYZRB-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H24N2S/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-3,6-7,15-16H,4-5,8-13H2,(H,18,20)/t15-,16-/m1/s1.
What are the key properties of (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 288.46 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 8724671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).