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

C13H17FN4O3S — CID 9402593

IUPAC[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C13H17FN4O3S/c1-22-7-6-10(16-13(15)21)12(20)18-17-11(19)8-4-2-3-5-9(8)14/h2-5,10H,6-7H2,1H3,(H,17,19)(H,18,20)(H3,15,16,21)/t10-/m0/s1
InChIKeyHXVHDUKGMVGWFB-JTQLQIEISA-N
MW328.37 g/mol
LogP0.38
Rot. Bonds6

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

[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 9402593) has the molecular formula C13H17FN4O3S and a molecular weight of 328.37 g/mol. Its IUPAC name is [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID9402593
Molecular FormulaC13H17FN4O3S
Molecular Weight328.37 g/mol
Exact Mass328.10
IUPAC Name[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C13H17FN4O3S/c1-22-7-6-10(16-13(15)21)12(20)18-17-11(19)8-4-2-3-5-9(8)14/h2-5,10H,6-7H2,1H3,(H,17,19)(H,18,20)(H3,15,16,21)/t10-/m0/s1
InChIKeyHXVHDUKGMVGWFB-JTQLQIEISA-N
XLogP0.38
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9367633
N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 2819863
[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 8892802
[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
CID 9470460
N-[(2R)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26615693
2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
CID 47097093
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N-[(2R)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 9402546
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9439930
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
N'-[(2S)-2-chloropropanoyl]-2-fluorobenzohydrazide
CID 97300264

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 9402593) is [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCC[C@H](NC(N)=O)C(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is HXVHDUKGMVGWFB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN4O3S/c1-22-7-6-10(16-13(15)21)12(20)18-17-11(19)8-4-2-3-5-9(8)14/h2-5,10H,6-7H2,1H3,(H,17,19)(H,18,20)(H3,15,16,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 328.37 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9402593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).