N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide

C22H21N3O2S — CID 9331236

IUPACN'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
SMILESCc1ccc(SCc2cccc(C(=O)NNC(=O)c3ccccn3)c2)c(C)c1
InChIInChI=1S/C22H21N3O2S/c1-15-9-10-20(16(2)12-15)28-14-17-6-5-7-18(13-17)21(26)24-25-22(27)19-8-3-4-11-23-19/h3-13H,14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVXLTYIXYUSBMNQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.07
Rot. Bonds5

About N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide

N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide (PubChem CID 9331236) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
PubChem CID9331236
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
SMILESCc1ccc(SCc2cccc(C(=O)NNC(=O)c3ccccn3)c2)c(C)c1
InChIInChI=1S/C22H21N3O2S/c1-15-9-10-20(16(2)12-15)28-14-17-6-5-7-18(13-17)21(26)24-25-22(27)19-8-3-4-11-23-19/h3-13H,14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVXLTYIXYUSBMNQ-UHFFFAOYSA-N
XLogP4.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-[(2,4-dimethylphenyl)sulfanylmethyl]benzamide
CID 120505513
2-(2,4-dimethylphenyl)sulfanyl-N'-(pyridine-2-carbonyl)pyridine-3-carbohydrazide
CID 32615130
N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]pyridine-2-carbohydrazide
CID 9330916
N'-[4-(methylsulfanylmethyl)benzoyl]pyridine-2-carbohydrazide
CID 9331191
[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542667
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
CID 7790670
N'-(2-hydroxy-4-methylbenzoyl)pyridine-2-carbohydrazide
CID 35815605
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
CID 24537705
N-[(2S)-1-aminopropan-2-yl]-3-[(2,5-dimethylphenyl)sulfanylmethyl]benzamide
CID 120504581
3-(pyrimidin-2-ylsulfanylmethyl)benzohydrazide
CID 63581182
N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide
CID 51958934
N'-(pyridine-4-carbonyl)pyridine-2-carbohydrazide
CID 3977689

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide?
The IUPAC name of N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide (CID 9331236) is N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide is Cc1ccc(SCc2cccc(C(=O)NNC(=O)c3ccccn3)c2)c(C)c1.
What is the InChIKey of N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide?
The InChIKey is VXLTYIXYUSBMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-9-10-20(16(2)12-15)28-14-17-6-5-7-18(13-17)21(26)24-25-22(27)19-8-3-4-11-23-19/h3-13H,14H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide?
N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide has a molecular weight of 391.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide is sourced from PubChem (CID 9331236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).