N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C20H23FN4O2S — CID 18228792

IUPACN-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C20H23FN4O2S/c1-13(2)17(23-18(26)15-8-10-16(21)11-9-15)19(27)24-25-20(28)22-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,23,26)(H,24,27)(H2,22,25,28)
InChIKeyGAZFOQGQAKCUCT-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.28
Rot. Bonds6

About N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 18228792) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID18228792
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC NameN-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C20H23FN4O2S/c1-13(2)17(23-18(26)15-8-10-16(21)11-9-15)19(27)24-25-20(28)22-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,23,26)(H,24,27)(H2,22,25,28)
InChIKeyGAZFOQGQAKCUCT-UHFFFAOYSA-N
XLogP2.28
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 40706020
N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 8942492
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7997570
4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39950270
3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
CID 55586482
N-[1-[[2-(dimethylamino)-3-phenylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55337367
2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 8942314
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 18228792) is N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is GAZFOQGQAKCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-13(2)17(23-18(26)15-8-10-16(21)11-9-15)19(27)24-25-20(28)22-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,23,26)(H,24,27)(H2,22,25,28).
What are the key properties of N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 402.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 18228792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).