[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

C15H21FN4O4S — CID 9367633

IUPAC[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C15H21FN4O4S/c1-9(24-11-5-3-10(16)4-6-11)13(21)19-20-14(22)12(7-8-25-2)18-15(17)23/h3-6,9,12H,7-8H2,1-2H3,(H,19,21)(H,20,22)(H3,17,18,23)/t9-,12-/m0/s1
InChIKeyWGWNARYCCWKEQO-CABZTGNLSA-N
MW372.42 g/mol
LogP0.53
Rot. Bonds8

About [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 9367633) has the molecular formula C15H21FN4O4S and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID9367633
Molecular FormulaC15H21FN4O4S
Molecular Weight372.42 g/mol
Exact Mass372.13
IUPAC Name[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C15H21FN4O4S/c1-9(24-11-5-3-10(16)4-6-11)13(21)19-20-14(22)12(7-8-25-2)18-15(17)23/h3-6,9,12H,7-8H2,1-2H3,(H,19,21)(H,20,22)(H3,17,18,23)/t9-,12-/m0/s1
InChIKeyWGWNARYCCWKEQO-CABZTGNLSA-N
XLogP0.53
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.53
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

2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
2-(4-acetylphenoxy)-N'-[2-(4-fluorophenoxy)propanoyl]propanehydrazide
CID 24554519
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9439930
(2R)-2-(4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 94335659
[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
CID 9470460
N'-[2-(4-fluorophenoxy)propanoyl]-3,3-dimethylbutanehydrazide
CID 46656768
(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
2-(carbamoylamino)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 78775310
2-(4-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195832

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 9367633) is [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCC[C@H](NC(N)=O)C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is WGWNARYCCWKEQO-CABZTGNLSA-N. The full InChI is InChI=1S/C15H21FN4O4S/c1-9(24-11-5-3-10(16)4-6-11)13(21)19-20-14(22)12(7-8-25-2)18-15(17)23/h3-6,9,12H,7-8H2,1-2H3,(H,19,21)(H,20,22)(H3,17,18,23)/t9-,12-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 372.42 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9367633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).