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

C21H22N4O2S2 — CID 60564442

IUPACN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
SMILESCCc1ccsc1C(=O)NNC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-4-16-9-10-28-18(16)20(27)25-24-19(26)17-7-5-15(6-8-17)12-29-21-22-13(2)11-14(3)23-21/h5-11H,4,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyDYXBRUYWUYMOFK-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.08
Rot. Bonds6

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

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide (PubChem CID 60564442) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
PubChem CID60564442
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
SMILESCCc1ccsc1C(=O)NNC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-4-16-9-10-28-18(16)20(27)25-24-19(26)17-7-5-15(6-8-17)12-29-21-22-13(2)11-14(3)23-21/h5-11H,4,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyDYXBRUYWUYMOFK-UHFFFAOYSA-N
XLogP4.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-(1-thiophen-2-ylethenyl)benzohydrazide
CID 2457781
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
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]-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]-1,3-benzodioxole-4-carbohydrazide
CID 55837240
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63641395
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]-1,3-benzodioxole-5-carboxamide
CID 55376302
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[2-(4-methoxyphenyl)sulfanylpropanoyl]benzohydrazide
CID 55833566

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide?
The IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide (CID 60564442) is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide.
What is the SMILES notation for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide?
The canonical SMILES for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide is CCc1ccsc1C(=O)NNC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide?
The InChIKey is DYXBRUYWUYMOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-4-16-9-10-28-18(16)20(27)25-24-19(26)17-7-5-15(6-8-17)12-29-21-22-13(2)11-14(3)23-21/h5-11H,4,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide?
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide has a molecular weight of 426.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide is sourced from PubChem (CID 60564442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).