2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

C14H17N3S — CID 82270234

IUPAC2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESS=c1c2c(nc3cc(C4CCC4)[nH]n13)CCCC2
InChIInChI=1S/C14H17N3S/c18-14-10-6-1-2-7-11(10)15-13-8-12(16-17(13)14)9-4-3-5-9/h8-9,16H,1-7H2
InChIKeyGPZBVTDPCVMPOC-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.54
Rot. Bonds1

About 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (PubChem CID 82270234) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
PubChem CID82270234
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESS=c1c2c(nc3cc(C4CCC4)[nH]n13)CCCC2
InChIInChI=1S/C14H17N3S/c18-14-10-6-1-2-7-11(10)15-13-8-12(16-17(13)14)9-4-3-5-9/h8-9,16H,1-7H2
InChIKeyGPZBVTDPCVMPOC-UHFFFAOYSA-N
XLogP3.54
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
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 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (CID 82270234) is 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is S=c1c2c(nc3cc(C4CCC4)[nH]n13)CCCC2.
What is the InChIKey of 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The InChIKey is GPZBVTDPCVMPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c18-14-10-6-1-2-7-11(10)15-13-8-12(16-17(13)14)9-4-3-5-9/h8-9,16H,1-7H2.
What are the key properties of 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione has a molecular weight of 259.38 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 82270234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).