6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

C13H17N3O2S — CID 3240539

IUPAC6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O
InChIInChI=1S/C13H17N3O2S/c1-15(2)9-4-5-11-10(8-9)12(17)16(6-7-18-3)13(19)14-11/h4-5,8H,6-7H2,1-3H3,(H,14,19)
InChIKeyABSIXFLNAQPVMG-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.77
Rot. Bonds4

About 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3240539) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3240539
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O
InChIInChI=1S/C13H17N3O2S/c1-15(2)9-4-5-11-10(8-9)12(17)16(6-7-18-3)13(19)14-11/h4-5,8H,6-7H2,1-3H3,(H,14,19)
InChIKeyABSIXFLNAQPVMG-UHFFFAOYSA-N
XLogP1.77
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.77
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

2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
Glycosmicine
CID 11788
N-(3-acetylphenyl)morpholine-4-carboxamide
CID 671267
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-one
CID 935390
4(1H)-Quinazolinone, 2,3-dihydro-1,3-dimethyl-2-thioxo-
CID 63213
3-Methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 747056
N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 766939
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3240539) is 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O.
What is the InChIKey of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ABSIXFLNAQPVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15(2)9-4-5-11-10(8-9)12(17)16(6-7-18-3)13(19)14-11/h4-5,8H,6-7H2,1-3H3,(H,14,19).
What are the key properties of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 279.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3240539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).