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

C15H16N2OS — CID 702333

IUPAC3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C15H16N2OS/c1-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17(3)14(19)16-12/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyQESSEGSTHNDARV-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.94
Rot. Bonds

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

3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 702333) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID702333
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C15H16N2OS/c1-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17(3)14(19)16-12/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyQESSEGSTHNDARV-UHFFFAOYSA-N
XLogP2.94
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.94
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

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
6-(1-phenylethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 16194037
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-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 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (CID 702333) is 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is QESSEGSTHNDARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17(3)14(19)16-12/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 272.37 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 702333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).