4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide

C22H31N4O2S+ — CID 7304203

IUPAC4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide
SMILESCC1(C)CC(=O)C(/C=N/CC[NH+]2CCN(C(=S)Nc3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C22H30N4O2S/c1-22(2)14-19(27)18(20(28)15-22)16-23-8-9-25-10-12-26(13-11-25)21(29)24-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H,24,29)/p+1/b23-16+
InChIKeyBLJISFBOTKQVFX-XQNSMLJCSA-O
MW415.58 g/mol
LogP1.23
Rot. Bonds5

About 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide

4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide (PubChem CID 7304203) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide
PubChem CID7304203
Molecular FormulaC22H31N4O2S+
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Name4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide
SMILESCC1(C)CC(=O)C(/C=N/CC[NH+]2CCN(C(=S)Nc3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C22H30N4O2S/c1-22(2)14-19(27)18(20(28)15-22)16-23-8-9-25-10-12-26(13-11-25)21(29)24-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H,24,29)/p+1/b23-16+
InChIKeyBLJISFBOTKQVFX-XQNSMLJCSA-O
XLogP1.23
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide with MolForge

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Related Compounds

2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7072615
4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 6997137
N-ethyl-4-[2-[[4-(furan-2-yl)-2,6-dioxocyclohexyl]methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 7317488
2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7103664
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 2712621
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione
CID 7029267
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649
N-phenylmorpholine-4-carbothioamide
CID 139054920
(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
CID 11946912
4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 4557681

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide (CID 7304203) is 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide is CC1(C)CC(=O)C(/C=N/CC[NH+]2CCN(C(=S)Nc3ccccc3)CC2)C(=O)C1.
What is the InChIKey of 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide?
The InChIKey is BLJISFBOTKQVFX-XQNSMLJCSA-O. The full InChI is InChI=1S/C22H30N4O2S/c1-22(2)14-19(27)18(20(28)15-22)16-23-8-9-25-10-12-26(13-11-25)21(29)24-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H,24,29)/p+1/b23-16+.
What are the key properties of 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide?
4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide has a molecular weight of 415.58 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7304203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).