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

C18H20N2S — CID 3697209

IUPAC2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione
SMILESCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C18H20N2S/c1-12-19-16-14-8-4-3-7-13(14)11-18(9-5-2-6-10-18)15(16)17(21)20-12/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,20,21)
InChIKeyGFVQCHYKKITWKQ-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.87
Rot. Bonds

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

2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione (PubChem CID 3697209) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione.

Molecular Properties

Compound Name2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione
PubChem CID3697209
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione
SMILESCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C18H20N2S/c1-12-19-16-14-8-4-3-7-13(14)11-18(9-5-2-6-10-18)15(16)17(21)20-12/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,20,21)
InChIKeyGFVQCHYKKITWKQ-UHFFFAOYSA-N
XLogP4.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.87
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-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione?
The IUPAC name of 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione (CID 3697209) is 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione.
What is the SMILES notation for 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione?
The canonical SMILES for 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione is Cc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1.
What is the InChIKey of 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione?
The InChIKey is GFVQCHYKKITWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-12-19-16-14-8-4-3-7-13(14)11-18(9-5-2-6-10-18)15(16)17(21)20-12/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,20,21).
What are the key properties of 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione?
2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione has a molecular weight of 296.44 g/mol, XLogP of 4.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione is sourced from PubChem (CID 3697209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).