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

C16H18N2OS — CID 719137

IUPAC3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C16H18N2OS/c1-4-18-14(19)12-13(17-15(18)20)11-8-6-5-7-10(11)9-16(12,2)3/h5-8H,4,9H2,1-3H3,(H,17,20)
InChIKeyHRNWUCRQFANYOL-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.43
Rot. Bonds1

About 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one

3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 719137) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID719137
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C16H18N2OS/c1-4-18-14(19)12-13(17-15(18)20)11-8-6-5-7-10(11)9-16(12,2)3/h5-8H,4,9H2,1-3H3,(H,17,20)
InChIKeyHRNWUCRQFANYOL-UHFFFAOYSA-N
XLogP3.43
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.43
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
6-(1-phenylethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 16194037
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
7,7-dimethyl-4-(4-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 5101256
2-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methyl-5-pentylpyrimidin-4(3H)-one
CID 135476436
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (CID 719137) is 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is HRNWUCRQFANYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-4-18-14(19)12-13(17-15(18)20)11-8-6-5-7-10(11)9-16(12,2)3/h5-8H,4,9H2,1-3H3,(H,17,20).
What are the key properties of 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 719137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).