6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione

C15H11ClN2O2S — CID 86630125

IUPAC6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione
SMILESO=[N+]([O-])c1ccc(C2CNC(=S)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H11ClN2O2S/c16-10-3-6-12-13(7-10)14(8-17-15(12)21)9-1-4-11(5-2-9)18(19)20/h1-7,14H,8H2,(H,17,21)
InChIKeyGHXXKCDWGWGQJC-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.66
Rot. Bonds2

About 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione

6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione (PubChem CID 86630125) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione
PubChem CID86630125
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione
SMILESO=[N+]([O-])c1ccc(C2CNC(=S)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H11ClN2O2S/c16-10-3-6-12-13(7-10)14(8-17-15(12)21)9-1-4-11(5-2-9)18(19)20/h1-7,14H,8H2,(H,17,21)
InChIKeyGHXXKCDWGWGQJC-UHFFFAOYSA-N
XLogP3.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N,N-dimethyl-4-(4-nitrophenyl)-3,4-dihydroisoquinolin-1-amine
CID 66773007
CID 70381437
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2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
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6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11173356
4-(5-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 118276984
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
CID 171663264
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
2-(2,4-dichlorophenyl)-8-(4-nitrophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23906551
5-(4-nitrophenyl)piperazin-2-one
CID 156825093

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione?
The IUPAC name of 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione (CID 86630125) is 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione.
What is the SMILES notation for 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione?
The canonical SMILES for 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione is O=[N+]([O-])c1ccc(C2CNC(=S)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione?
The InChIKey is GHXXKCDWGWGQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-10-3-6-12-13(7-10)14(8-17-15(12)21)9-1-4-11(5-2-9)18(19)20/h1-7,14H,8H2,(H,17,21).
What are the key properties of 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione?
6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione has a molecular weight of 318.79 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-nitrophenyl)-3,4-dihydro-2H-isoquinoline-1-thione is sourced from PubChem (CID 86630125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).