3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C22H26N4OS — CID 1266291

IUPAC3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cccc(C)c1N1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H26N4OS/c1-16-6-5-7-17(2)20(16)25-13-10-24(11-14-25)12-15-26-21(27)18-8-3-4-9-19(18)23-22(26)28/h3-9H,10-15H2,1-2H3,(H,23,28)
InChIKeyDLSIRKMGERQFMO-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.50
Rot. Bonds4

About 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 1266291) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID1266291
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cccc(C)c1N1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H26N4OS/c1-16-6-5-7-17(2)20(16)25-13-10-24(11-14-25)12-15-26-21(27)18-8-3-4-9-19(18)23-22(26)28/h3-9H,10-15H2,1-2H3,(H,23,28)
InChIKeyDLSIRKMGERQFMO-UHFFFAOYSA-N
XLogP3.50
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ketanserin
CID 3822
Altanserin
CID 3033677
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
Diacylglycerol Kinase Inhibitor Ii
CID 657356
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 1266291) is 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is Cc1cccc(C)c1N1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DLSIRKMGERQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-6-5-7-17(2)20(16)25-13-10-24(11-14-25)12-15-26-21(27)18-8-3-4-9-19(18)23-22(26)28/h3-9H,10-15H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 394.54 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 1266291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).