3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)

C16H20Cl3N4ORbS — CID 178128131

IUPAC3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)
SMILESO=C(CCc1ccccc1)NC(NC(=S)N1CC[N-]CC1)C(Cl)(Cl)Cl.[Rb+]
InChIInChI=1S/C16H20Cl3N4OS.Rb/c17-16(18,19)14(22-15(25)23-10-8-20-9-11-23)21-13(24)7-6-12-4-2-1-3-5-12;/h1-5,14H,6-11H2,(H,21,24)(H,22,25);/q-1;+1
InChIKeyVINQACCACRDTMK-UHFFFAOYSA-N
MW508.26 g/mol
LogP-0.00
Rot. Bonds5

About 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)

3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+) (PubChem CID 178128131) has the molecular formula C16H20Cl3N4ORbS and a molecular weight of 508.26 g/mol. Its IUPAC name is 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+).

Molecular Properties

Compound Name3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)
PubChem CID178128131
Molecular FormulaC16H20Cl3N4ORbS
Molecular Weight508.26 g/mol
Exact Mass505.95
IUPAC Name3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)
SMILESO=C(CCc1ccccc1)NC(NC(=S)N1CC[N-]CC1)C(Cl)(Cl)Cl.[Rb+]
InChIInChI=1S/C16H20Cl3N4OS.Rb/c17-16(18,19)14(22-15(25)23-10-8-20-9-11-23)21-13(24)7-6-12-4-2-1-3-5-12;/h1-5,14H,6-11H2,(H,21,24)(H,22,25);/q-1;+1
InChIKeyVINQACCACRDTMK-UHFFFAOYSA-N
XLogP-0.00
TPSA58.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.26
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 6610938
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
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CID 83178672
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-phenylpropanamide
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N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylpropanamide
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N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)?
The IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+) (CID 178128131) is 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+).
What is the SMILES notation for 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)?
The canonical SMILES for 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+) is O=C(CCc1ccccc1)NC(NC(=S)N1CC[N-]CC1)C(Cl)(Cl)Cl.[Rb+].
What is the InChIKey of 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)?
The InChIKey is VINQACCACRDTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N4OS.Rb/c17-16(18,19)14(22-15(25)23-10-8-20-9-11-23)21-13(24)7-6-12-4-2-1-3-5-12;/h1-5,14H,6-11H2,(H,21,24)(H,22,25);/q-1;+1.
What are the key properties of 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)?
3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+) has a molecular weight of 508.26 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+) is sourced from PubChem (CID 178128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).