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

C16H18N2OS — CID 899350

IUPAC5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C16H18N2OS/c1-3-16(4-2)9-10-7-5-6-8-11(10)13-12(16)14(19)18-15(20)17-13/h5-8H,3-4,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyYLYIABHKKTUWPT-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.71
Rot. Bonds2

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

5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 899350) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID899350
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C16H18N2OS/c1-3-16(4-2)9-10-7-5-6-8-11(10)13-12(16)14(19)18-15(20)17-13/h5-8H,3-4,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyYLYIABHKKTUWPT-UHFFFAOYSA-N
XLogP3.71
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.71
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-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 719137
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
7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 5101256
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
4-(4-ethylphenyl)-7,7-dimethyl-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 3449649
4-(4-isopropylphenyl)-7,7-dimethyl-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4137592

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (CID 899350) is 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is CCC1(CC)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21.
What is the InChIKey of 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is YLYIABHKKTUWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-3-16(4-2)9-10-7-5-6-8-11(10)13-12(16)14(19)18-15(20)17-13/h5-8H,3-4,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 899350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).