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

C20H22N2OS — CID 718815

IUPAC3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(=S)[nH]c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H22N2OS/c1-2-12-22-18(23)16-17(21-19(22)24)15-9-5-4-8-14(15)13-20(16)10-6-3-7-11-20/h2,4-5,8-9H,1,3,6-7,10-13H2,(H,21,24)
InChIKeySGWZAAOFZXNGER-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.52
Rot. Bonds2

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

3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 718815) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID718815
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(=S)[nH]c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H22N2OS/c1-2-12-22-18(23)16-17(21-19(22)24)15-9-5-4-8-14(15)13-20(16)10-6-3-7-11-20/h2,4-5,8-9H,1,3,6-7,10-13H2,(H,21,24)
InChIKeySGWZAAOFZXNGER-UHFFFAOYSA-N
XLogP4.52
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one with MolForge

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Related Compounds

3,5,5-Trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 702333
5,5-Dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 713572
7,7-dimethyl-4-(2-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 4149141
3-Ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 719137
N-(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)-3-methylbenzamide
CID 929552
4-ethyl-1-mercapto-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-5(7H)-one
CID 1119840
5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 899350
5-Ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 2835302
5-isopropyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 2835304
3-allyl-2-(ethylamino)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 46870291
2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
CID 71584072
3-methyl-2-sulfanyl-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one
CID 755193

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 718815) is 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is C=CCn1c(=S)[nH]c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is SGWZAAOFZXNGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-2-12-22-18(23)16-17(21-19(22)24)15-9-5-4-8-14(15)13-20(16)10-6-3-7-11-20/h2,4-5,8-9H,1,3,6-7,10-13H2,(H,21,24).
What are the key properties of 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 338.48 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 718815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).