2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C14H20N4S — CID 106477224

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c2c1CCCC2
InChIInChI=1S/C14H20N4S/c19-14-10-3-1-2-4-11(10)15-13(16-14)12-9-17-5-7-18(12)8-6-17/h12H,1-9H2,(H,15,16,19)
InChIKeyFVVRYSUPUFNNAO-UHFFFAOYSA-N
MW276.41 g/mol
LogP1.69
Rot. Bonds1

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477224) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477224
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c2c1CCCC2
InChIInChI=1S/C14H20N4S/c19-14-10-3-1-2-4-11(10)15-13(16-14)12-9-17-5-7-18(12)8-6-17/h12H,1-9H2,(H,15,16,19)
InChIKeyFVVRYSUPUFNNAO-UHFFFAOYSA-N
XLogP1.69
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476973
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477240
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477983
2-(1,4-Dimethylpiperazin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478683
2-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478739
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478753
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482782
2-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 113839234
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 113839354

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477224) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(C2CN3CCN2CC3)[nH]c2c1CCCC2.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is FVVRYSUPUFNNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c19-14-10-3-1-2-4-11(10)15-13(16-14)12-9-17-5-7-18(12)8-6-17/h12H,1-9H2,(H,15,16,19).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 276.41 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).