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

C20H22F2N4O2S — CID 40706020

IUPACN-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C20H22F2N4O2S/c1-12(2)17(24-18(27)16-14(21)9-6-10-15(16)22)19(28)25-26-20(29)23-11-13-7-4-3-5-8-13/h3-10,12,17H,11H2,1-2H3,(H,24,27)(H,25,28)(H2,23,26,29)/t17-/m0/s1
InChIKeyAWQIZMVRDMZXGM-KRWDZBQOSA-N
MW420.49 g/mol
LogP2.41
Rot. Bonds6

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

N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 40706020) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID40706020
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C20H22F2N4O2S/c1-12(2)17(24-18(27)16-14(21)9-6-10-15(16)22)19(28)25-26-20(29)23-11-13-7-4-3-5-8-13/h3-10,12,17H,11H2,1-2H3,(H,24,27)(H,25,28)(H2,23,26,29)/t17-/m0/s1
InChIKeyAWQIZMVRDMZXGM-KRWDZBQOSA-N
XLogP2.41
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.41
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-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 8942492
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537098
N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55350899
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55342334
N-[(2R)-1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 2104226
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide
CID 29266182
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 40706020) is N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is AWQIZMVRDMZXGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c1-12(2)17(24-18(27)16-14(21)9-6-10-15(16)22)19(28)25-26-20(29)23-11-13-7-4-3-5-8-13/h3-10,12,17H,11H2,1-2H3,(H,24,27)(H,25,28)(H2,23,26,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 420.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 40706020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).