1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide

C23H30N6OS — CID 144773074

IUPAC1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide
SMILESCCc1cccc(N(C)N)c1COc1ccc(-c2nccc(C)n2)cc1C.NNC=S
InChIInChI=1S/C22H26N4O.CH4N2S/c1-5-17-7-6-8-20(26(4)23)19(17)14-27-21-10-9-18(13-15(21)2)22-24-12-11-16(3)25-22;2-3-1-4/h6-13H,5,14,23H2,1-4H3;1H,2H2,(H,3,4)
InChIKeyAQVJXFKRARIJNY-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.62
Rot. Bonds7

About 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide

1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide (PubChem CID 144773074) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide.

Molecular Properties

Compound Name1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide
PubChem CID144773074
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide
SMILESCCc1cccc(N(C)N)c1COc1ccc(-c2nccc(C)n2)cc1C.NNC=S
InChIInChI=1S/C22H26N4O.CH4N2S/c1-5-17-7-6-8-20(26(4)23)19(17)14-27-21-10-9-18(13-15(21)2)22-24-12-11-16(3)25-22;2-3-1-4/h6-13H,5,14,23H2,1-4H3;1H,2H2,(H,3,4)
InChIKeyAQVJXFKRARIJNY-UHFFFAOYSA-N
XLogP3.62
TPSA102.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide?
The IUPAC name of 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide (CID 144773074) is 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide.
What is the SMILES notation for 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide?
The canonical SMILES for 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide is CCc1cccc(N(C)N)c1COc1ccc(-c2nccc(C)n2)cc1C.NNC=S.
What is the InChIKey of 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide?
The InChIKey is AQVJXFKRARIJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.CH4N2S/c1-5-17-7-6-8-20(26(4)23)19(17)14-27-21-10-9-18(13-15(21)2)22-24-12-11-16(3)25-22;2-3-1-4/h6-13H,5,14,23H2,1-4H3;1H,2H2,(H,3,4).
What are the key properties of 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide?
1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide has a molecular weight of 438.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-1-methylhydrazine;methanethiohydrazide is sourced from PubChem (CID 144773074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).