4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride

C26H33Cl2N3RuS2 — CID 15965427

IUPAC4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride
SMILESC1=C\CC/C=C\CC/1.S=C(N/N=C\c1cccs1)N1CCC(Cc2ccccc2)CC1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/C18H21N3S2.C8H12.2ClH.Ru/c22-18(20-19-14-17-7-4-12-23-17)21-10-8-16(9-11-21)13-15-5-2-1-3-6-15;1-2-4-6-8-7-5-3-1;;;/h1-7,12,14,16H,8-11,13H2,(H,20,22);1-2,7-8H,3-6H2;2*1H;/q;;;;+2/p-2/b19-14-;2-1-,8-7-;;;
InChIKeyYYVVHLQIXIRQFE-PBYJAEPGSA-L
MW623.68 g/mol
LogP0.59
Rot. Bonds4

About 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride

4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride (PubChem CID 15965427) has the molecular formula C26H33Cl2N3RuS2 and a molecular weight of 623.68 g/mol. Its IUPAC name is 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride.

Molecular Properties

Compound Name4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride
PubChem CID15965427
Molecular FormulaC26H33Cl2N3RuS2
Molecular Weight623.68 g/mol
Exact Mass623.05
IUPAC Name4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride
SMILESC1=C\CC/C=C\CC/1.S=C(N/N=C\c1cccs1)N1CCC(Cc2ccccc2)CC1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/C18H21N3S2.C8H12.2ClH.Ru/c22-18(20-19-14-17-7-4-12-23-17)21-10-8-16(9-11-21)13-15-5-2-1-3-6-15;1-2-4-6-8-7-5-3-1;;;/h1-7,12,14,16H,8-11,13H2,(H,20,22);1-2,7-8H,3-6H2;2*1H;/q;;;;+2/p-2/b19-14-;2-1-,8-7-;;;
InChIKeyYYVVHLQIXIRQFE-PBYJAEPGSA-L
XLogP0.59
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 19654179
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
(4-benzylpiperidin-1-yl)-(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 39004541
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
2-phenyl-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289456
N-[(3Z)-2-(4-benzylpiperidin-1-yl)penta-1,3-dien-3-yl]ethanimine
CID 143961031
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride?
The IUPAC name of 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride (CID 15965427) is 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride.
What is the SMILES notation for 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride?
The canonical SMILES for 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride is C1=C\CC/C=C\CC/1.S=C(N/N=C\c1cccs1)N1CCC(Cc2ccccc2)CC1.[Cl-].[Cl-].[Ru+2].
What is the InChIKey of 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride?
The InChIKey is YYVVHLQIXIRQFE-PBYJAEPGSA-L. The full InChI is InChI=1S/C18H21N3S2.C8H12.2ClH.Ru/c22-18(20-19-14-17-7-4-12-23-17)21-10-8-16(9-11-21)13-15-5-2-1-3-6-15;1-2-4-6-8-7-5-3-1;;;/h1-7,12,14,16H,8-11,13H2,(H,20,22);1-2,7-8H,3-6H2;2*1H;/q;;;;+2/p-2/b19-14-;2-1-,8-7-;;;.
What are the key properties of 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride?
4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride has a molecular weight of 623.68 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride is sourced from PubChem (CID 15965427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).