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

C13H17N3S — CID 82270227

IUPAC2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESCC(C)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C13H17N3S/c1-8(2)11-7-12-14-10-6-4-3-5-9(10)13(17)16(12)15-11/h7-8,15H,3-6H2,1-2H3
InChIKeyUWWWPMWKBRZDDQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.39
Rot. Bonds1

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

2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (PubChem CID 82270227) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
PubChem CID82270227
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESCC(C)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C13H17N3S/c1-8(2)11-7-12-14-10-6-4-3-5-9(10)13(17)16(12)15-11/h7-8,15H,3-6H2,1-2H3
InChIKeyUWWWPMWKBRZDDQ-UHFFFAOYSA-N
XLogP3.39
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (CID 82270227) is 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is CC(C)c1cc2nc3c(c(=S)n2[nH]1)CCCC3.
What is the InChIKey of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The InChIKey is UWWWPMWKBRZDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-8(2)11-7-12-14-10-6-4-3-5-9(10)13(17)16(12)15-11/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione has a molecular weight of 247.37 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 82270227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).