2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

C15H19N3OS — CID 82270236

IUPAC2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESS=c1c2c(nc3cc(C4CCOCC4)[nH]n13)CCCC2
InChIInChI=1S/C15H19N3OS/c20-15-11-3-1-2-4-12(11)16-14-9-13(17-18(14)15)10-5-7-19-8-6-10/h9-10,17H,1-8H2
InChIKeyKMABAJCTBVPVFT-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.16
Rot. Bonds1

About 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (PubChem CID 82270236) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
PubChem CID82270236
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESS=c1c2c(nc3cc(C4CCOCC4)[nH]n13)CCCC2
InChIInChI=1S/C15H19N3OS/c20-15-11-3-1-2-4-12(11)16-14-9-13(17-18(14)15)10-5-7-19-8-6-10/h9-10,17H,1-8H2
InChIKeyKMABAJCTBVPVFT-UHFFFAOYSA-N
XLogP3.16
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.16
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-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270148
5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270044
5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270083
2-(oxan-4-yl)-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270117
5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270171
11-(Oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270205

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (CID 82270236) is 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is S=c1c2c(nc3cc(C4CCOCC4)[nH]n13)CCCC2.
What is the InChIKey of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The InChIKey is KMABAJCTBVPVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c20-15-11-3-1-2-4-12(11)16-14-9-13(17-18(14)15)10-5-7-19-8-6-10/h9-10,17H,1-8H2.
What are the key properties of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione has a molecular weight of 289.40 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 82270236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).