(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide

C16H15N3O2S — CID 156630908

IUPAC(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
SMILESCC(=O)/C(=N/Nc1ccc(O)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-11(20)15(16(22)17-12-5-3-2-4-6-12)19-18-13-7-9-14(21)10-8-13/h2-10,18,21H,1H3,(H,17,22)/b19-15-
InChIKeyIBCPJKQUGPCYIC-CYVLTUHYSA-N
MW313.38 g/mol
LogP3.19
Rot. Bonds5

About (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide

(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide (PubChem CID 156630908) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide.

Molecular Properties

Compound Name(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
PubChem CID156630908
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
SMILESCC(=O)/C(=N/Nc1ccc(O)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-11(20)15(16(22)17-12-5-3-2-4-6-12)19-18-13-7-9-14(21)10-8-13/h2-10,18,21H,1H3,(H,17,22)/b19-15-
InChIKeyIBCPJKQUGPCYIC-CYVLTUHYSA-N
XLogP3.19
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 5397931
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
N'-anilino-2-oxopropanimidamide
CID 6340113
(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
(1E)-N-phenylethanehydrazonoyl fluoride
CID 118400249
(3E)-3-[(3,4-dimethylphenyl)hydrazinylidene]-N-phenylbutanamide
CID 143175976
N-[4-(N-anilino-C-methylcarbonimidoyl)phenyl]benzamide
CID 3561745
N-(4-hydroxyphenyl)acetamide;dihydrate
CID 140999210
N-(4-hydroxyphenyl)acetamide;iron
CID 69304461
3-(phenylhydrazinylidene)pentan-2-one
CID 23263615
(3E)-3-[(3,4-dimethylphenyl)hydrazinylidene]-N-phenylbutanamide;hydroxylamine
CID 143175975
(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one
CID 11357944

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
The IUPAC name of (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide (CID 156630908) is (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide.
What is the SMILES notation for (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
The canonical SMILES for (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide is CC(=O)/C(=N/Nc1ccc(O)cc1)C(=S)Nc1ccccc1.
What is the InChIKey of (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
The InChIKey is IBCPJKQUGPCYIC-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11(20)15(16(22)17-12-5-3-2-4-6-12)19-18-13-7-9-14(21)10-8-13/h2-10,18,21H,1H3,(H,17,22)/b19-15-.
What are the key properties of (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide?
(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide has a molecular weight of 313.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide is sourced from PubChem (CID 156630908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).