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

C19H22N2S — CID 911834

IUPAC2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione
SMILESCCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C19H22N2S/c1-2-15-20-17-14-9-5-4-8-13(14)12-19(10-6-3-7-11-19)16(17)18(22)21-15/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,21,22)
InChIKeyKSBKJLHUVJKYQL-UHFFFAOYSA-N
MW310.47 g/mol
LogP5.13
Rot. Bonds1

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

2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione (PubChem CID 911834) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione.

Molecular Properties

Compound Name2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione
PubChem CID911834
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione
SMILESCCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C19H22N2S/c1-2-15-20-17-14-9-5-4-8-13(14)12-19(10-6-3-7-11-19)16(17)18(22)21-15/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,21,22)
InChIKeyKSBKJLHUVJKYQL-UHFFFAOYSA-N
XLogP5.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.13
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'-cyclohexane]-4-thione?
The IUPAC name of 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione (CID 911834) is 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione.
What is the SMILES notation for 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione?
The canonical SMILES for 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione is CCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1.
What is the InChIKey of 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione?
The InChIKey is KSBKJLHUVJKYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-2-15-20-17-14-9-5-4-8-13(14)12-19(10-6-3-7-11-19)16(17)18(22)21-15/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,21,22).
What are the key properties of 2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione?
2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione has a molecular weight of 310.47 g/mol, XLogP of 5.13, 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'-cyclohexane]-4-thione is sourced from PubChem (CID 911834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).