4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide

C16H15FN2S — CID 115367814

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C16H15FN2S/c17-15-9-13(5-6-14(15)16(18)20)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H2,18,20)
InChIKeyQHKOFPPZJMTURQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.02
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide (PubChem CID 115367814) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
PubChem CID115367814
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C16H15FN2S/c17-15-9-13(5-6-14(15)16(18)20)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H2,18,20)
InChIKeyQHKOFPPZJMTURQ-UHFFFAOYSA-N
XLogP3.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.02
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-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 107277783
2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide
CID 62948137
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide
CID 81278399
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64764669
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide (CID 115367814) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(N2CCc3ccccc3C2)cc1F.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide?
The InChIKey is QHKOFPPZJMTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c17-15-9-13(5-6-14(15)16(18)20)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H2,18,20).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide has a molecular weight of 286.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115367814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).