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

C17H18N2OS — CID 755193

IUPAC3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCn1c(=S)[nH]c2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C17H18N2OS/c1-19-15(20)13-14(18-16(19)21)12-7-3-2-6-11(12)10-17(13)8-4-5-9-17/h2-3,6-7H,4-5,8-10H2,1H3,(H,18,21)
InChIKeyJAVSQYMZOWHMSA-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.48
Rot. Bonds

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

3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 755193) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID755193
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCn1c(=S)[nH]c2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C17H18N2OS/c1-19-15(20)13-14(18-16(19)21)12-7-3-2-6-11(12)10-17(13)8-4-5-9-17/h2-3,6-7H,4-5,8-10H2,1H3,(H,18,21)
InChIKeyJAVSQYMZOWHMSA-UHFFFAOYSA-N
XLogP3.48
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 719137
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
2-thioxo-4-(o-tolyl)-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4589025
7,7-Dimethyl-4-phenyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone
CID 4521553
3-allyl-2-thioxo-2,3-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 718815
3-ethyl-2-thioxo-2,3,5,6-tetrahydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(1H)-one
CID 760997

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 755193) is 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is Cn1c(=S)[nH]c2c(c1=O)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is JAVSQYMZOWHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-19-15(20)13-14(18-16(19)21)12-7-3-2-6-11(12)10-17(13)8-4-5-9-17/h2-3,6-7H,4-5,8-10H2,1H3,(H,18,21).
What are the key properties of 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 298.41 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 755193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).