5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one

C15H16N2OS — CID 2835302

IUPAC5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C15H16N2OS/c1-3-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17-14(19)16-12/h4-7H,3,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyODCHTCODQLEAGG-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.32
Rot. Bonds1

About 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one

5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 2835302) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID2835302
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C15H16N2OS/c1-3-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17-14(19)16-12/h4-7H,3,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyODCHTCODQLEAGG-UHFFFAOYSA-N
XLogP3.32
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 719137
5-Benzyl-6-methylthiouracil
CID 697326
8,8-Dimethyl-5-phenyl-2-thioxo-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quino line-4,6-dione
CID 2815112
5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 899350
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-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 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (CID 2835302) is 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is CCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21.
What is the InChIKey of 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is ODCHTCODQLEAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17-14(19)16-12/h4-7H,3,8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 272.37 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 2835302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).