(2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide

C14H17Cl2N5OS — CID 6223209

IUPAC(2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide
SMILESCN1CCN(C(=O)/C(=N/Nc2cccc(Cl)c2Cl)C(N)=S)CC1
InChIInChI=1S/C14H17Cl2N5OS/c1-20-5-7-21(8-6-20)14(22)12(13(17)23)19-18-10-4-2-3-9(15)11(10)16/h2-4,18H,5-8H2,1H3,(H2,17,23)/b19-12+
InChIKeyXUZUUTKFPMPSAB-XDHOZWIPSA-N
MW374.30 g/mol
LogP1.82
Rot. Bonds4

About (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide

(2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide (PubChem CID 6223209) has the molecular formula C14H17Cl2N5OS and a molecular weight of 374.30 g/mol. Its IUPAC name is (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name(2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide
PubChem CID6223209
Molecular FormulaC14H17Cl2N5OS
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name(2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide
SMILESCN1CCN(C(=O)/C(=N/Nc2cccc(Cl)c2Cl)C(N)=S)CC1
InChIInChI=1S/C14H17Cl2N5OS/c1-20-5-7-21(8-6-20)14(22)12(13(17)23)19-18-10-4-2-3-9(15)11(10)16/h2-4,18H,5-8H2,1H3,(H2,17,23)/b19-12+
InChIKeyXUZUUTKFPMPSAB-XDHOZWIPSA-N
XLogP1.82
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide?
The IUPAC name of (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide (CID 6223209) is (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide is CN1CCN(C(=O)/C(=N/Nc2cccc(Cl)c2Cl)C(N)=S)CC1.
What is the InChIKey of (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide?
The InChIKey is XUZUUTKFPMPSAB-XDHOZWIPSA-N. The full InChI is InChI=1S/C14H17Cl2N5OS/c1-20-5-7-21(8-6-20)14(22)12(13(17)23)19-18-10-4-2-3-9(15)11(10)16/h2-4,18H,5-8H2,1H3,(H2,17,23)/b19-12+.
What are the key properties of (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide?
(2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide has a molecular weight of 374.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,3-dichlorophenyl)hydrazinylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 6223209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).