4aH-quinoline-4-thione

C9H7NS — CID 78379871

IUPAC4aH-quinoline-4-thione
SMILESS=C1C=CN=C2C=CC=CC12
InChIInChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-7H
InChIKeyLIEAPPPDXDNXEV-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.07
Rot. Bonds

About 4aH-quinoline-4-thione

4aH-quinoline-4-thione (PubChem CID 78379871) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 4aH-quinoline-4-thione.

Molecular Properties

Compound Name4aH-quinoline-4-thione
PubChem CID78379871
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name4aH-quinoline-4-thione
SMILESS=C1C=CN=C2C=CC=CC12
InChIInChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-7H
InChIKeyLIEAPPPDXDNXEV-UHFFFAOYSA-N
XLogP2.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione
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(3aR)-3-chloro-3aH-indazole
CID 7057718
6-(2-fluorophenyl)cyclohexa-2,4-diene-1-thione
CID 173008157
3-(2-pyrrolidin-1-ylethyl)-3aH-indole
CID 152743242
CID 87071669
CID 87071669
4-bromo-4aH-quinolin-2-one
CID 71303285
3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 167998346
methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
CID 78351305
2-azabicyclo[3.2.0]hepta-1,3,6-triene
CID 86260209
(4bS)-4bH-pyrido[2,3-b]indol-2-amine
CID 27866681
6-methyl-4aH-carbazole
CID 91727607

Frequently Asked Questions

What is the IUPAC name of 4aH-quinoline-4-thione?
The IUPAC name of 4aH-quinoline-4-thione (CID 78379871) is 4aH-quinoline-4-thione.
What is the SMILES notation for 4aH-quinoline-4-thione?
The canonical SMILES for 4aH-quinoline-4-thione is S=C1C=CN=C2C=CC=CC12.
What is the InChIKey of 4aH-quinoline-4-thione?
The InChIKey is LIEAPPPDXDNXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-7H.
What are the key properties of 4aH-quinoline-4-thione?
4aH-quinoline-4-thione has a molecular weight of 161.23 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-quinoline-4-thione is sourced from PubChem (CID 78379871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).