3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C19H22N2OS — CID 760997

IUPAC3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCn1c(=S)[nH]c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C19H22N2OS/c1-2-21-17(22)15-16(20-18(21)23)14-9-5-4-8-13(14)12-19(15)10-6-3-7-11-19/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,23)
InChIKeyZNRALKLTPOTARD-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.35
Rot. Bonds1

About 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 760997) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID760997
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCn1c(=S)[nH]c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C19H22N2OS/c1-2-21-17(22)15-16(20-18(21)23)14-9-5-4-8-13(14)12-19(15)10-6-3-7-11-19/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,23)
InChIKeyZNRALKLTPOTARD-UHFFFAOYSA-N
XLogP4.35
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.35
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 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 760997) is 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is CCn1c(=S)[nH]c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is ZNRALKLTPOTARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-2-21-17(22)15-16(20-18(21)23)14-9-5-4-8-13(14)12-19(15)10-6-3-7-11-19/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,23).
What are the key properties of 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 326.47 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 760997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).