3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C24H26N2OS — CID 78238912

IUPAC3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCc1ccc(N2C(=O)C3C(NC2=S)c2ccccc2CC32CCCCC2)cc1
InChIInChI=1S/C24H26N2OS/c1-16-9-11-18(12-10-16)26-22(27)20-21(25-23(26)28)19-8-4-3-7-17(19)15-24(20)13-5-2-6-14-24/h3-4,7-12,20-21H,2,5-6,13-15H2,1H3,(H,25,28)
InChIKeyIBNDYZPJYFUFFL-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.08
Rot. Bonds1

About 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 78238912) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID78238912
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCc1ccc(N2C(=O)C3C(NC2=S)c2ccccc2CC32CCCCC2)cc1
InChIInChI=1S/C24H26N2OS/c1-16-9-11-18(12-10-16)26-22(27)20-21(25-23(26)28)19-8-4-3-7-17(19)15-24(20)13-5-2-6-14-24/h3-4,7-12,20-21H,2,5-6,13-15H2,1H3,(H,25,28)
InChIKeyIBNDYZPJYFUFFL-UHFFFAOYSA-N
XLogP5.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.08
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 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 78238912) is 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is Cc1ccc(N2C(=O)C3C(NC2=S)c2ccccc2CC32CCCCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is IBNDYZPJYFUFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-16-9-11-18(12-10-16)26-22(27)20-21(25-23(26)28)19-8-4-3-7-17(19)15-24(20)13-5-2-6-14-24/h3-4,7-12,20-21H,2,5-6,13-15H2,1H3,(H,25,28).
What are the key properties of 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 390.55 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-sulfanylidenespiro[1,4a,6,10b-tetrahydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 78238912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).