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

C14H19N3S — CID 82270228

IUPAC2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESCC(C)(C)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C14H19N3S/c1-14(2,3)11-8-12-15-10-7-5-4-6-9(10)13(18)17(12)16-11/h8,16H,4-7H2,1-3H3
InChIKeyGBUNLEVCJIDQCB-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.57
Rot. Bonds

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

2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (PubChem CID 82270228) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
PubChem CID82270228
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESCC(C)(C)c1cc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C14H19N3S/c1-14(2,3)11-8-12-15-10-7-5-4-6-9(10)13(18)17(12)16-11/h8,16H,4-7H2,1-3H3
InChIKeyGBUNLEVCJIDQCB-UHFFFAOYSA-N
XLogP3.57
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.57
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-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (CID 82270228) is 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is CC(C)(C)c1cc2nc3c(c(=S)n2[nH]1)CCCC3.
What is the InChIKey of 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The InChIKey is GBUNLEVCJIDQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-14(2,3)11-8-12-15-10-7-5-4-6-9(10)13(18)17(12)16-11/h8,16H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione has a molecular weight of 261.39 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 82270228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).