4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

C19H20F2N4O2S — CID 2211231

IUPAC4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2F)cc1C
InChIInChI=1S/C19H20F2N4O2S/c1-11-3-5-14(9-12(11)2)22-17(26)7-8-18(27)24-25-19(28)23-16-6-4-13(20)10-15(16)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28)
InChIKeyISEJNKGTTUGAIX-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.32
Rot. Bonds5

About 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 2211231) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID2211231
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2F)cc1C
InChIInChI=1S/C19H20F2N4O2S/c1-11-3-5-14(9-12(11)2)22-17(26)7-8-18(27)24-25-19(28)23-16-6-4-13(20)10-15(16)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28)
InChIKeyISEJNKGTTUGAIX-UHFFFAOYSA-N
XLogP3.32
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.32
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

4-[2-(anilinocarbonothioyl)hydrazino]-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 3140676
1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 11900269
4-[2-(anilinocarbothioyl)hydrazino]-N-benzyl-4-oxobutanamide
CID 1581763
2-[(2-methylphenyl)carbonyl]-N-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 1921880
4-[2-(anilinocarbothioyl)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 4527522
N-(4-fluorophenyl)-2-(3-phenylpropanoyl)hydrazinecarbothioamide
CID 730482
N-(3-acetylphenyl)-2-{4-[(3,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazinecarboxamide
CID 2206813
N-(3-methylphenyl)-2-(phenylacetyl)hydrazinecarbothioamide
CID 970423
N-(3,4-dimethylphenyl)-4-oxo-4-[2-(phenylacetyl)hydrazino]butanamide
CID 1789660
N-(2,4-dimethylphenyl)-4-{2-[(4-fluoroanilino)carbothioyl]hydrazino}-4-oxobutanamide
CID 1632366
N-(2-fluorophenyl)-2-(2-(4-isobutylphenyl)propanoyl)hydrazine-1-carbothioamide
CID 145740250
N-(2,4-difluorophenyl)-2-(2-(4-isobutylphenyl)propanoyl)hydrazine-1-carbothioamide
CID 145740257

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (CID 2211231) is 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2F)cc1C.
What is the InChIKey of 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is ISEJNKGTTUGAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c1-11-3-5-14(9-12(11)2)22-17(26)7-8-18(27)24-25-19(28)23-16-6-4-13(20)10-15(16)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28).
What are the key properties of 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 406.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-difluorophenyl)carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 2211231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).