N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide

C18H18N4OS — CID 1479815

IUPACN',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
SMILESCSc1nc(N(C)NC(=O)c2cccc(C)c2)c2ccccc2n1
InChIInChI=1S/C18H18N4OS/c1-12-7-6-8-13(11-12)17(23)21-22(2)16-14-9-4-5-10-15(14)19-18(20-16)24-3/h4-11H,1-3H3,(H,21,23)
InChIKeyMCNJLHYXCXJOCF-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.44
Rot. Bonds4

About N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide

N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide (PubChem CID 1479815) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide.

Molecular Properties

Compound NameN',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
PubChem CID1479815
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide
SMILESCSc1nc(N(C)NC(=O)c2cccc(C)c2)c2ccccc2n1
InChIInChI=1S/C18H18N4OS/c1-12-7-6-8-13(11-12)17(23)21-22(2)16-14-9-4-5-10-15(14)19-18(20-16)24-3/h4-11H,1-3H3,(H,21,23)
InChIKeyMCNJLHYXCXJOCF-UHFFFAOYSA-N
XLogP3.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.44
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',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The IUPAC name of N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide (CID 1479815) is N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide.
What is the SMILES notation for N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The canonical SMILES for N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide is CSc1nc(N(C)NC(=O)c2cccc(C)c2)c2ccccc2n1.
What is the InChIKey of N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
The InChIKey is MCNJLHYXCXJOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-7-6-8-13(11-12)17(23)21-22(2)16-14-9-4-5-10-15(14)19-18(20-16)24-3/h4-11H,1-3H3,(H,21,23).
What are the key properties of N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide?
N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide has a molecular weight of 338.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-dimethyl-N'-(2-methylsulfanylquinazolin-4-yl)benzohydrazide is sourced from PubChem (CID 1479815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).