2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide

C16H21BrN2S — CID 102726457

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H21BrN2S/c17-12-7-3-9-14(15(12)16(18)20)19-10-4-6-11-5-1-2-8-13(11)19/h3,7,9,11,13H,1-2,4-6,8,10H2,(H2,18,20)/t11-,13-/m1/s1
InChIKeyHZJXKZKSEFXPGO-DGCLKSJQSA-N
MW353.33 g/mol
LogP4.24
Rot. Bonds2

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide (PubChem CID 102726457) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
PubChem CID102726457
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H21BrN2S/c17-12-7-3-9-14(15(12)16(18)20)19-10-4-6-11-5-1-2-8-13(11)19/h3,7,9,11,13H,1-2,4-6,8,10H2,(H2,18,20)/t11-,13-/m1/s1
InChIKeyHZJXKZKSEFXPGO-DGCLKSJQSA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.24
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

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
CID 114888297
2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882512
2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 114882310
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
CID 102726420
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
2-(2-cyclopentylpyrrolidin-1-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79515430
2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 114882091
6-(2-cyclopentylpyrrolidin-1-yl)pyridine-2-carbothioamide
CID 64588249
2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882048

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide (CID 102726457) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide is NC(=S)c1c(Br)cccc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide?
The InChIKey is HZJXKZKSEFXPGO-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H21BrN2S/c17-12-7-3-9-14(15(12)16(18)20)19-10-4-6-11-5-1-2-8-13(11)19/h3,7,9,11,13H,1-2,4-6,8,10H2,(H2,18,20)/t11-,13-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide has a molecular weight of 353.33 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide is sourced from PubChem (CID 102726457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).