N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide

C22H20N4O4S — CID 55837240

IUPACN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3cccc4c3OCO4)cc2)n1
InChIInChI=1S/C22H20N4O4S/c1-13-10-14(2)24-22(23-13)31-11-15-6-8-16(9-7-15)20(27)25-26-21(28)17-4-3-5-18-19(17)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyAOORHJRZTSKBNK-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.19
Rot. Bonds5

About N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide (PubChem CID 55837240) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
PubChem CID55837240
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3cccc4c3OCO4)cc2)n1
InChIInChI=1S/C22H20N4O4S/c1-13-10-14(2)24-22(23-13)31-11-15-6-8-16(9-7-15)20(27)25-26-21(28)17-4-3-5-18-19(17)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyAOORHJRZTSKBNK-UHFFFAOYSA-N
XLogP3.19
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55376302
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
CID 60564442
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 55331923
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605135
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 55414152
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-(1-thiophen-2-ylethenyl)benzohydrazide
CID 2457781
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-5-methyl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 55604792
5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 46543804

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide?
The IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide (CID 55837240) is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide.
What is the SMILES notation for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide?
The canonical SMILES for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3cccc4c3OCO4)cc2)n1.
What is the InChIKey of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide?
The InChIKey is AOORHJRZTSKBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-10-14(2)24-22(23-13)31-11-15-6-8-16(9-7-15)20(27)25-26-21(28)17-4-3-5-18-19(17)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide?
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide has a molecular weight of 436.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide is sourced from PubChem (CID 55837240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).