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

C16H21FN2S — CID 8724577

IUPAC(4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21FN2S/c17-13-7-9-14(10-8-13)18-16(20)19-11-3-5-12-4-1-2-6-15(12)19/h7-10,12,15H,1-6,11H2,(H,18,20)/t12-,15-/m1/s1
InChIKeyOQDGEGGLMQDJCR-IUODEOHRSA-N
MW292.42 g/mol
LogP4.18
Rot. Bonds1

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

(4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (PubChem CID 8724577) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name(4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
PubChem CID8724577
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name(4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21FN2S/c17-13-7-9-14(10-8-13)18-16(20)19-11-3-5-12-4-1-2-6-15(12)19/h7-10,12,15H,1-6,11H2,(H,18,20)/t12-,15-/m1/s1
InChIKeyOQDGEGGLMQDJCR-IUODEOHRSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The IUPAC name of (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide (CID 8724577) is (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is Fc1ccc(NC(=S)N2CCC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
The InChIKey is OQDGEGGLMQDJCR-IUODEOHRSA-N. The full InChI is InChI=1S/C16H21FN2S/c17-13-7-9-14(10-8-13)18-16(20)19-11-3-5-12-4-1-2-6-15(12)19/h7-10,12,15H,1-6,11H2,(H,18,20)/t12-,15-/m1/s1.
What are the key properties of (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide?
(4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide has a molecular weight of 292.42 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 8724577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).