4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide

C22H19F3N4O2S — CID 16546762

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C22H19F3N4O2S/c1-13-11-14(2)27-21(26-13)32-12-15-3-5-16(6-4-15)19(30)28-29-20(31)17-7-9-18(10-8-17)22(23,24)25/h3-11H,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyJCOSMDWJRGNICG-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.48
Rot. Bonds5

About 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide (PubChem CID 16546762) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
PubChem CID16546762
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C22H19F3N4O2S/c1-13-11-14(2)27-21(26-13)32-12-15-3-5-16(6-4-15)19(30)28-29-20(31)17-7-9-18(10-8-17)22(23,24)25/h3-11H,12H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyJCOSMDWJRGNICG-UHFFFAOYSA-N
XLogP4.48
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
CID 60564442
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-(1-thiophen-2-ylethenyl)benzohydrazide
CID 2457781
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605135
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 39978344
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 55331923
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535807
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 24640496
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
CID 55837240

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide (CID 16546762) is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide?
The InChIKey is JCOSMDWJRGNICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c1-13-11-14(2)27-21(26-13)32-12-15-3-5-16(6-4-15)19(30)28-29-20(31)17-7-9-18(10-8-17)22(23,24)25/h3-11H,12H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide?
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide has a molecular weight of 460.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide is sourced from PubChem (CID 16546762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).