nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane

C32H26N3NiOPS — CID 71465777

IUPACnickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane
SMILES[Ni+2].[O-]c1ccccc1/C=N/N/C([S-])=N/c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H13N3OS.Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-13-9-5-4-6-11(13)10-15-17-14(19)16-12-7-2-1-3-8-12;/h1-15H;1-10,18H,(H2,16,17,19);/q;;+2/p-2/b;15-10+;
InChIKeyHMOBKSQPAPUFKP-OYEVQUPYSA-L
MW590.31 g/mol
LogP5.36
Rot. Bonds6

About nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane

nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane (PubChem CID 71465777) has the molecular formula C32H26N3NiOPS and a molecular weight of 590.31 g/mol. Its IUPAC name is nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane.

Molecular Properties

Compound Namenickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane
PubChem CID71465777
Molecular FormulaC32H26N3NiOPS
Molecular Weight590.31 g/mol
Exact Mass589.09
IUPAC Namenickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane
SMILES[Ni+2].[O-]c1ccccc1/C=N/N/C([S-])=N/c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H13N3OS.Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-13-9-5-4-6-11(13)10-15-17-14(19)16-12-7-2-1-3-8-12;/h1-15H;1-10,18H,(H2,16,17,19);/q;;+2/p-2/b;15-10+;
InChIKeyHMOBKSQPAPUFKP-OYEVQUPYSA-L
XLogP5.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.31
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

bis(N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N'-phenylcarbamimidothioate);platinum(2+)
CID 135506976
zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate
CID 86573756
bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)
CID 11679105
zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)
CID 25193925
N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]pyridine-2-carboxamide
CID 177413509
copper bis(2-[(4-phenyldiazenylphenyl)iminomethyl]phenolate)
CID 139172748
boric acid;triphenylphosphane
CID 173323232
2-(2-carboxypropan-2-yliminomethyl)phenolate
CID 132595752
triphenylphosphane
CID 139056248
N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
CID 135951014
bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);uranium(4+)
CID 139115041
nickel;2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate
CID 58725494

Frequently Asked Questions

What is the IUPAC name of nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane?
The IUPAC name of nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane (CID 71465777) is nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane.
What is the SMILES notation for nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane?
The canonical SMILES for nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane is [Ni+2].[O-]c1ccccc1/C=N/N/C([S-])=N/c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane?
The InChIKey is HMOBKSQPAPUFKP-OYEVQUPYSA-L. The full InChI is InChI=1S/C18H15P.C14H13N3OS.Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-13-9-5-4-6-11(13)10-15-17-14(19)16-12-7-2-1-3-8-12;/h1-15H;1-10,18H,(H2,16,17,19);/q;;+2/p-2/b;15-10+;.
What are the key properties of nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane?
nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane has a molecular weight of 590.31 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane is sourced from PubChem (CID 71465777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).