1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione

C9H10N4S — CID 163322973

IUPAC1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione
SMILESS=C1NC2=CC3=CC=CNC3NC2N1
InChIInChI=1S/C9H10N4S/c14-9-11-6-4-5-2-1-3-10-7(5)12-8(6)13-9/h1-4,7-8,10,12H,(H2,11,13,14)
InChIKeyPKZOWDZQGYPQFX-UHFFFAOYSA-N
MW206.27 g/mol
LogP-0.35
Rot. Bonds

About 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione

1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione (PubChem CID 163322973) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione.

Molecular Properties

Compound Name1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione
PubChem CID163322973
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione
SMILESS=C1NC2=CC3=CC=CNC3NC2N1
InChIInChI=1S/C9H10N4S/c14-9-11-6-4-5-2-1-3-10-7(5)12-8(6)13-9/h1-4,7-8,10,12H,(H2,11,13,14)
InChIKeyPKZOWDZQGYPQFX-UHFFFAOYSA-N
XLogP-0.35
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione?
The IUPAC name of 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione (CID 163322973) is 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione.
What is the SMILES notation for 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione?
The canonical SMILES for 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione is S=C1NC2=CC3=CC=CNC3NC2N1.
What is the InChIKey of 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione?
The InChIKey is PKZOWDZQGYPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c14-9-11-6-4-5-2-1-3-10-7(5)12-8(6)13-9/h1-4,7-8,10,12H,(H2,11,13,14).
What are the key properties of 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione?
1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione has a molecular weight of 206.27 g/mol, XLogP of -0.35, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,4a,5-hexahydroimidazo[4,5-b][1,8]naphthyridine-2-thione is sourced from PubChem (CID 163322973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).