2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C15H22N4S — CID 106478739

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c2c1CCCCC2
InChIInChI=1S/C15H22N4S/c20-15-11-4-2-1-3-5-12(11)16-14(17-15)13-10-18-6-8-19(13)9-7-18/h13H,1-10H2,(H,16,17,20)
InChIKeyDQKZQPXDDJUQAH-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.08
Rot. Bonds1

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478739) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478739
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCN2CC3)[nH]c2c1CCCCC2
InChIInChI=1S/C15H22N4S/c20-15-11-4-2-1-3-5-12(11)16-14(17-15)13-10-18-6-8-19(13)9-7-18/h13H,1-10H2,(H,16,17,20)
InChIKeyDQKZQPXDDJUQAH-UHFFFAOYSA-N
XLogP2.08
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.08
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-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477224
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-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)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478739) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(C2CN3CCN2CC3)[nH]c2c1CCCCC2.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is DQKZQPXDDJUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c20-15-11-4-2-1-3-5-12(11)16-14(17-15)13-10-18-6-8-19(13)9-7-18/h13H,1-10H2,(H,16,17,20).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 290.44 g/mol, XLogP of 2.08, 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)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).