6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide

C19H26BrN3O2S — CID 4302416

IUPAC6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
SMILESCC(C)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C19H26BrN3O2S/c1-13(2)9-10-21-17(24)6-4-3-5-11-23-18(25)15-12-14(20)7-8-16(15)22-19(23)26/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,21,24)(H,22,26)
InChIKeySTYQQTVHFIJQHK-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.54
Rot. Bonds9

About 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide

6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide (PubChem CID 4302416) has the molecular formula C19H26BrN3O2S and a molecular weight of 440.41 g/mol. Its IUPAC name is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide.

Molecular Properties

Compound Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
PubChem CID4302416
Molecular FormulaC19H26BrN3O2S
Molecular Weight440.41 g/mol
Exact Mass439.09
IUPAC Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
SMILESCC(C)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C19H26BrN3O2S/c1-13(2)9-10-21-17(24)6-4-3-5-11-23-18(25)15-12-14(20)7-8-16(15)22-19(23)26/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,21,24)(H,22,26)
InChIKeySTYQQTVHFIJQHK-UHFFFAOYSA-N
XLogP4.54
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methylbutyl)butanamide
CID 3244789
2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
CID 5111169
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
CID 5111170
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
CID 4601863
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 5059985
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
CID 4225067
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51218552
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78820641
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide?
The IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide (CID 4302416) is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide.
What is the SMILES notation for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide?
The canonical SMILES for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide is CC(C)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide?
The InChIKey is STYQQTVHFIJQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2S/c1-13(2)9-10-21-17(24)6-4-3-5-11-23-18(25)15-12-14(20)7-8-16(15)22-19(23)26/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,21,24)(H,22,26).
What are the key properties of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide?
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide has a molecular weight of 440.41 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide is sourced from PubChem (CID 4302416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).