(2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide

C13H14Cl2N4OS — CID 6223236

IUPAC(2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
SMILESNC(=S)/C(=N\Nc1cc(Cl)ccc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C13H14Cl2N4OS/c14-8-3-4-9(15)10(7-8)17-18-11(12(16)21)13(20)19-5-1-2-6-19/h3-4,7,17H,1-2,5-6H2,(H2,16,21)/b18-11+
InChIKeyJMMYNKQHMMBVIA-WOJGMQOQSA-N
MW345.26 g/mol
LogP2.67
Rot. Bonds4

About (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide

(2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide (PubChem CID 6223236) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide.

Molecular Properties

Compound Name(2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
PubChem CID6223236
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC Name(2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
SMILESNC(=S)/C(=N\Nc1cc(Cl)ccc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C13H14Cl2N4OS/c14-8-3-4-9(15)10(7-8)17-18-11(12(16)21)13(20)19-5-1-2-6-19/h3-4,7,17H,1-2,5-6H2,(H2,16,21)/b18-11+
InChIKeyJMMYNKQHMMBVIA-WOJGMQOQSA-N
XLogP2.67
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-chlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 6389425
(2Z)-2-[(3-chloro-2-methylphenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 6223114
(2Z)-2-[(2-fluorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 6223188
2-[(2-methylphenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 4873353
(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide
CID 6532729
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
N-(2-carbamothioyl-5-chlorophenyl)piperidine-1-carboxamide
CID 79156263
1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17300379
N-(2,4-dichlorophenyl)-2-oxo-2-piperidin-1-ylacetamide
CID 2194372
4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide
CID 6223267
2-[[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339282
N-(2,5-dichlorophenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044703

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The IUPAC name of (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide (CID 6223236) is (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide.
What is the SMILES notation for (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The canonical SMILES for (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide is NC(=S)/C(=N\Nc1cc(Cl)ccc1Cl)C(=O)N1CCCC1.
What is the InChIKey of (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The InChIKey is JMMYNKQHMMBVIA-WOJGMQOQSA-N. The full InChI is InChI=1S/C13H14Cl2N4OS/c14-8-3-4-9(15)10(7-8)17-18-11(12(16)21)13(20)19-5-1-2-6-19/h3-4,7,17H,1-2,5-6H2,(H2,16,21)/b18-11+.
What are the key properties of (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
(2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide has a molecular weight of 345.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide is sourced from PubChem (CID 6223236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).