N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C21H24F2N4O2S — CID 55350899

IUPACN-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCc1cccc(NC(=S)NNC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)c1C
InChIInChI=1S/C21H24F2N4O2S/c1-11(2)18(25-19(28)17-14(22)8-6-9-15(17)23)20(29)26-27-21(30)24-16-10-5-7-12(3)13(16)4/h5-11,18H,1-4H3,(H,25,28)(H,26,29)(H2,24,27,30)
InChIKeyVJMCQKKZXWXEMS-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.35
Rot. Bonds5

About N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55350899) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55350899
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC NameN-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCc1cccc(NC(=S)NNC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)c1C
InChIInChI=1S/C21H24F2N4O2S/c1-11(2)18(25-19(28)17-14(22)8-6-9-15(17)23)20(29)26-27-21(30)24-16-10-5-7-12(3)13(16)4/h5-11,18H,1-4H3,(H,25,28)(H,26,29)(H2,24,27,30)
InChIKeyVJMCQKKZXWXEMS-UHFFFAOYSA-N
XLogP3.35
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.35
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-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613220
N-[(2S)-1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138404
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51148391
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55335505
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55780216
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55342334
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
N-[1-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55331925
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55350899) is N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is Cc1cccc(NC(=S)NNC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)c1C.
What is the InChIKey of N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is VJMCQKKZXWXEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-11(2)18(25-19(28)17-14(22)8-6-9-15(17)23)20(29)26-27-21(30)24-16-10-5-7-12(3)13(16)4/h5-11,18H,1-4H3,(H,25,28)(H,26,29)(H2,24,27,30).
What are the key properties of N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 434.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55350899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).