3-amino-1H-quinoline-2-thione

C9H8N2S — CID 3035978

IUPAC3-amino-1H-quinoline-2-thione
SMILESNc1cc2ccccc2[nH]c1=S
InChIInChI=1S/C9H8N2S/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,10H2,(H,11,12)
InChIKeyWPFIJUWKLJCQOO-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.48
Rot. Bonds

About 3-amino-1H-quinoline-2-thione

3-amino-1H-quinoline-2-thione (PubChem CID 3035978) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-amino-1H-quinoline-2-thione.

Molecular Properties

Compound Name3-amino-1H-quinoline-2-thione
PubChem CID3035978
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name3-amino-1H-quinoline-2-thione
SMILESNc1cc2ccccc2[nH]c1=S
InChIInChI=1S/C9H8N2S/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,10H2,(H,11,12)
InChIKeyWPFIJUWKLJCQOO-UHFFFAOYSA-N
XLogP2.48
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1H-quinoline-2-thione
CID 1445305
2-bromo-1H-indole
CID 11805631
3-(naphthalen-1-yliminomethyl)-1H-quinoline-2-thione
CID 1212566
CID 58100929
CID 58100929
2-methyl-1H-indole;hydrofluoride
CID 163912177
benzene;1H-quinoline-2-thione
CID 158676150
benzene;2-methyl-1H-indole
CID 158804583
bis(1H-indol-2-yl)phosphane
CID 151093221
2-chloro-4-(1H-indol-2-yl)aniline
CID 150315319
tetracene-2,3-diamine
CID 101108854
5-(1H-indol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118034586
[2-(1H-indol-2-yl)phenyl]methanamine
CID 142707803

Frequently Asked Questions

What is the IUPAC name of 3-amino-1H-quinoline-2-thione?
The IUPAC name of 3-amino-1H-quinoline-2-thione (CID 3035978) is 3-amino-1H-quinoline-2-thione.
What is the SMILES notation for 3-amino-1H-quinoline-2-thione?
The canonical SMILES for 3-amino-1H-quinoline-2-thione is Nc1cc2ccccc2[nH]c1=S.
What is the InChIKey of 3-amino-1H-quinoline-2-thione?
The InChIKey is WPFIJUWKLJCQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,10H2,(H,11,12).
What are the key properties of 3-amino-1H-quinoline-2-thione?
3-amino-1H-quinoline-2-thione has a molecular weight of 176.24 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1H-quinoline-2-thione is sourced from PubChem (CID 3035978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).