[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea

C20H24N4O4S — CID 9470460

IUPAC[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
SMILESCSCC[C@@H](NC(N)=O)C(=O)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C20H24N4O4S/c1-29-12-11-16(22-20(21)27)19(26)24-23-18(25)13-28-17-10-6-5-9-15(17)14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,23,25)(H,24,26)(H3,21,22,27)/t16-/m1/s1
InChIKeyAHRLRINZPUCDEF-MRXNPFEDSA-N
MW416.50 g/mol
LogP1.67
Rot. Bonds9

About [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea

[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea (PubChem CID 9470460) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
PubChem CID9470460
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
SMILESCSCC[C@@H](NC(N)=O)C(=O)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C20H24N4O4S/c1-29-12-11-16(22-20(21)27)19(26)24-23-18(25)13-28-17-10-6-5-9-15(17)14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,23,25)(H,24,26)(H3,21,22,27)/t16-/m1/s1
InChIKeyAHRLRINZPUCDEF-MRXNPFEDSA-N
XLogP1.67
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea
CID 7613261
2-methyl-N'-[2-(2-phenylphenoxy)acetyl]pentanehydrazide
CID 78771942
methyl N-[4-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]carbamate
CID 47985288
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584
(2S)-2-phenyl-N'-[2-(2-phenylphenoxy)acetyl]pentanehydrazide
CID 7978392
3-methyl-N'-[2-(2-phenylphenoxy)acetyl]butanehydrazide
CID 9470420
2-phenoxy-N'-[2-(2-phenylphenoxy)acetyl]propanehydrazide
CID 4940008
2-(2-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 5089372
3-ethylsulfanyl-N'-[2-(2-phenylphenoxy)acetyl]propanehydrazide
CID 55786556
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9402593
(2R)-3-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]butanoic acid
CID 9157386

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea?
The IUPAC name of [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea (CID 9470460) is [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea.
What is the SMILES notation for [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea?
The canonical SMILES for [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea is CSCC[C@@H](NC(N)=O)C(=O)NNC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea?
The InChIKey is AHRLRINZPUCDEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-29-12-11-16(22-20(21)27)19(26)24-23-18(25)13-28-17-10-6-5-9-15(17)14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,23,25)(H,24,26)(H3,21,22,27)/t16-/m1/s1.
What are the key properties of [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea?
[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea has a molecular weight of 416.50 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea is sourced from PubChem (CID 9470460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).