(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide

C18H26N2OS — CID 8724619

IUPAC(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H26N2OS/c1-21-16-10-8-14(9-11-16)13-19-18(22)20-12-4-6-15-5-2-3-7-17(15)20/h8-11,15,17H,2-7,12-13H2,1H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyZCFBLJSEAZDYAG-RDJZCZTQSA-N
MW318.49 g/mol
LogP3.72
Rot. Bonds3

About (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide

(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (PubChem CID 8724619) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
PubChem CID8724619
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H26N2OS/c1-21-16-10-8-14(9-11-16)13-19-18(22)20-12-4-6-15-5-2-3-7-17(15)20/h8-11,15,17H,2-7,12-13H2,1H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyZCFBLJSEAZDYAG-RDJZCZTQSA-N
XLogP3.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657639
(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657638
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724716
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 11937798
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 8726950
(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2569444
(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283370
(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
(2S)-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 111427679
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The IUPAC name of (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (CID 8724619) is (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is COc1ccc(CNC(=S)N2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The InChIKey is ZCFBLJSEAZDYAG-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-21-16-10-8-14(9-11-16)13-19-18(22)20-12-4-6-15-5-2-3-7-17(15)20/h8-11,15,17H,2-7,12-13H2,1H3,(H,19,22)/t15-,17-/m0/s1.
What are the key properties of (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide has a molecular weight of 318.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 8724619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).