(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide

C17H24N2OS — CID 8657638

IUPAC(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H24N2OS/c1-20-15-10-8-14(9-11-15)18-17(21)19-12-4-6-13-5-2-3-7-16(13)19/h8-11,13,16H,2-7,12H2,1H3,(H,18,21)/t13-,16-/m1/s1
InChIKeyBBTAOCSQRCWCHO-CZUORRHYSA-N
MW304.46 g/mol
LogP4.05
Rot. Bonds2

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

(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (PubChem CID 8657638) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
PubChem CID8657638
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H24N2OS/c1-20-15-10-8-14(9-11-15)18-17(21)19-12-4-6-13-5-2-3-7-16(13)19/h8-11,13,16H,2-7,12H2,1H3,(H,18,21)/t13-,16-/m1/s1
InChIKeyBBTAOCSQRCWCHO-CZUORRHYSA-N
XLogP4.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.05
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

(4aS,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657639
(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632
(4aR,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657629
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8724619
N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
CID 113241526
(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658799
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
CID 1257728
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
1-(2-cyclopentylpyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 60540333
(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 27209341

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The IUPAC name of (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (CID 8657638) is (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is COc1ccc(NC(=S)N2CCC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The InChIKey is BBTAOCSQRCWCHO-CZUORRHYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-20-15-10-8-14(9-11-15)18-17(21)19-12-4-6-13-5-2-3-7-16(13)19/h8-11,13,16H,2-7,12H2,1H3,(H,18,21)/t13-,16-/m1/s1.
What are the key properties of (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 8657638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).