4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide

C16H20BrFN2S — CID 107534726

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3CCCCC3C2)c(F)c1Br
InChIInChI=1S/C16H20BrFN2S/c17-14-12(16(19)21)5-6-13(15(14)18)20-8-7-10-3-1-2-4-11(10)9-20/h5-6,10-11H,1-4,7-9H2,(H2,19,21)
InChIKeyVUIJQIGXMZTUGD-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.24
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide (PubChem CID 107534726) has the molecular formula C16H20BrFN2S and a molecular weight of 371.32 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
PubChem CID107534726
Molecular FormulaC16H20BrFN2S
Molecular Weight371.32 g/mol
Exact Mass370.05
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3CCCCC3C2)c(F)c1Br
InChIInChI=1S/C16H20BrFN2S/c17-14-12(16(19)21)5-6-13(15(14)18)20-8-7-10-3-1-2-4-11(10)9-20/h5-6,10-11H,1-4,7-9H2,(H2,19,21)
InChIKeyVUIJQIGXMZTUGD-UHFFFAOYSA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
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

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 107535349
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromo-3-fluorobenzoic acid
CID 107540433
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide (CID 107534726) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(N2CCC3CCCCC3C2)c(F)c1Br.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide?
The InChIKey is VUIJQIGXMZTUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2S/c17-14-12(16(19)21)5-6-13(15(14)18)20-8-7-10-3-1-2-4-11(10)9-20/h5-6,10-11H,1-4,7-9H2,(H2,19,21).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide has a molecular weight of 371.32 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 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).