N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

C19H19N3O2S — CID 4246773

IUPACN-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESCc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C19H19N3O2S/c1-13-6-4-7-14(12-13)20-17(23)10-5-11-22-18(24)15-8-2-3-9-16(15)21-19(22)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,23)(H,21,25)
InChIKeyIEVMLNKKYZVXSP-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.79
Rot. Bonds5

About N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (PubChem CID 4246773) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
PubChem CID4246773
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESCc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C19H19N3O2S/c1-13-6-4-7-14(12-13)20-17(23)10-5-11-22-18(24)15-8-2-3-9-16(15)21-19(22)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,23)(H,21,25)
InChIKeyIEVMLNKKYZVXSP-UHFFFAOYSA-N
XLogP3.79
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (CID 4246773) is N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is Cc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The InChIKey is IEVMLNKKYZVXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13-6-4-7-14(12-13)20-17(23)10-5-11-22-18(24)15-8-2-3-9-16(15)21-19(22)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,23)(H,21,25).
What are the key properties of N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide has a molecular weight of 353.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 4246773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).