2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione

C18H20N2S — CID 911732

IUPAC2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione
SMILESCCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C18H20N2S/c1-2-14-19-16-13-8-4-3-7-12(13)11-18(9-5-6-10-18)15(16)17(21)20-14/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,20,21)
InChIKeyYLEWYDPCWTZSBL-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.74
Rot. Bonds1

About 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione

2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione (PubChem CID 911732) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione.

Molecular Properties

Compound Name2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione
PubChem CID911732
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione
SMILESCCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C18H20N2S/c1-2-14-19-16-13-8-4-3-7-12(13)11-18(9-5-6-10-18)15(16)17(21)20-14/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,20,21)
InChIKeyYLEWYDPCWTZSBL-UHFFFAOYSA-N
XLogP4.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
The IUPAC name of 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione (CID 911732) is 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione.
What is the SMILES notation for 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
The canonical SMILES for 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione is CCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCC1.
What is the InChIKey of 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
The InChIKey is YLEWYDPCWTZSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-14-19-16-13-8-4-3-7-12(13)11-18(9-5-6-10-18)15(16)17(21)20-14/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,20,21).
What are the key properties of 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione has a molecular weight of 296.44 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione is sourced from PubChem (CID 911732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).