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

C17H15FN4OS — CID 1479814

IUPAC4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
SMILESCSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C17H15FN4OS/c1-22(21-16(23)11-7-9-12(18)10-8-11)15-13-5-3-4-6-14(13)19-17(20-15)24-2/h3-10H,1-2H3,(H,21,23)
InChIKeyUWAKWBFJAQNHDS-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.27
Rot. Bonds4

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

4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide (PubChem CID 1479814) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
PubChem CID1479814
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
SMILESCSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C17H15FN4OS/c1-22(21-16(23)11-7-9-12(18)10-8-11)15-13-5-3-4-6-14(13)19-17(20-15)24-2/h3-10H,1-2H3,(H,21,23)
InChIKeyUWAKWBFJAQNHDS-UHFFFAOYSA-N
XLogP3.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.27
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 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The IUPAC name of 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide (CID 1479814) is 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The canonical SMILES for 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide is CSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1.
What is the InChIKey of 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The InChIKey is UWAKWBFJAQNHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-22(21-16(23)11-7-9-12(18)10-8-11)15-13-5-3-4-6-14(13)19-17(20-15)24-2/h3-10H,1-2H3,(H,21,23).
What are the key properties of 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide has a molecular weight of 342.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-methyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide is sourced from PubChem (CID 1479814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).