2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

C15H21N3S — CID 82270233

IUPAC2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESCCC(CC)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C15H21N3S/c1-3-10(4-2)13-9-14-16-12-8-6-5-7-11(12)15(19)18(14)17-13/h9-10,17H,3-8H2,1-2H3
InChIKeyAFYWWOWCJDNYIK-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.17
Rot. Bonds3

About 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (PubChem CID 82270233) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
PubChem CID82270233
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESCCC(CC)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C15H21N3S/c1-3-10(4-2)13-9-14-16-12-8-6-5-7-11(12)15(19)18(14)17-13/h9-10,17H,3-8H2,1-2H3
InChIKeyAFYWWOWCJDNYIK-UHFFFAOYSA-N
XLogP4.17
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.17
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-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (CID 82270233) is 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is CCC(CC)c1cc2nc3c(c(=S)n2[nH]1)CCCC3.
What is the InChIKey of 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The InChIKey is AFYWWOWCJDNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-10(4-2)13-9-14-16-12-8-6-5-7-11(12)15(19)18(14)17-13/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione has a molecular weight of 275.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 82270233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).