(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide

C17H17N3OS — CID 5397931

IUPAC(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
SMILESCC(=O)/C(=N\Nc1ccc(C)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-12-8-10-15(11-9-12)19-20-16(13(2)21)17(22)18-14-6-4-3-5-7-14/h3-11,19H,1-2H3,(H,18,22)/b20-16+
InChIKeyFYALHKMPEWDLAO-CAPFRKAQSA-N
MW311.41 g/mol
LogP3.79
Rot. Bonds5

About (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide

(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide (PubChem CID 5397931) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide.

Molecular Properties

Compound Name(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
PubChem CID5397931
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
SMILESCC(=O)/C(=N\Nc1ccc(C)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-12-8-10-15(11-9-12)19-20-16(13(2)21)17(22)18-14-6-4-3-5-7-14/h3-11,19H,1-2H3,(H,18,22)/b20-16+
InChIKeyFYALHKMPEWDLAO-CAPFRKAQSA-N
XLogP3.79
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 156630908
(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one
CID 11357944
(3Z,4Z)-3-hydroxyimino-4-[(4-methylphenyl)hydrazinylidene]pentan-2-one
CID 137278520
N'-anilino-2-oxopropanimidamide
CID 6340113
N-phenylacetamide;toluene
CID 175205531
(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate
CID 172937867
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
CID 95240430
(3E)-3-[(3,4-dimethylphenyl)hydrazinylidene]-N-phenylbutanamide
CID 143175976
(2Z,3Z)-3-methoxyimino-2-[(4-methylphenyl)hydrazinylidene]-N-phenylpropanamide
CID 40513021
(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one
CID 5466429
N-(4-methylphenyl)acetamide
CID 7684

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
The IUPAC name of (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide (CID 5397931) is (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide.
What is the SMILES notation for (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
The canonical SMILES for (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide is CC(=O)/C(=N\Nc1ccc(C)cc1)C(=S)Nc1ccccc1.
What is the InChIKey of (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
The InChIKey is FYALHKMPEWDLAO-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-8-10-15(11-9-12)19-20-16(13(2)21)17(22)18-14-6-4-3-5-7-14/h3-11,19H,1-2H3,(H,18,22)/b20-16+.
What are the key properties of (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide has a molecular weight of 311.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide is sourced from PubChem (CID 5397931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).