N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide

C17H16N4OS — CID 1479813

IUPACN'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
SMILESCSc1nc(N(C)NC(=O)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C17H16N4OS/c1-21(20-16(22)12-8-4-3-5-9-12)15-13-10-6-7-11-14(13)18-17(19-15)23-2/h3-11H,1-2H3,(H,20,22)
InChIKeyAGBKMFKURBPURW-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.13
Rot. Bonds4

About N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide

N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide (PubChem CID 1479813) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide.

Molecular Properties

Compound NameN'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
PubChem CID1479813
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
SMILESCSc1nc(N(C)NC(=O)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C17H16N4OS/c1-21(20-16(22)12-8-4-3-5-9-12)15-13-10-6-7-11-14(13)18-17(19-15)23-2/h3-11H,1-2H3,(H,20,22)
InChIKeyAGBKMFKURBPURW-UHFFFAOYSA-N
XLogP3.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The IUPAC name of N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide (CID 1479813) is N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide.
What is the SMILES notation for N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The canonical SMILES for N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide is CSc1nc(N(C)NC(=O)c2ccccc2)c2ccccc2n1.
What is the InChIKey of N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The InChIKey is AGBKMFKURBPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-21(20-16(22)12-8-4-3-5-9-12)15-13-10-6-7-11-14(13)18-17(19-15)23-2/h3-11H,1-2H3,(H,20,22).
What are the key properties of N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide has a molecular weight of 324.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide is sourced from PubChem (CID 1479813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).