zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)

C36H28N10S2Zn — CID 25193925

IUPACzinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)
SMILES[S-]/C(=N/c1ccccc1)NN=C(c1ccccn1)c1ccccn1.[S-]/C(=N\c1ccccc1)NN=C(c1ccccn1)c1ccccn1.[Zn+2]
InChIInChI=1S/2C18H15N5S.Zn/c2*24-18(21-14-8-2-1-3-9-14)23-22-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16;/h2*1-13H,(H2,21,23,24);/q;;+2/p-2
InChIKeyZREOCNMXOFNJTE-UHFFFAOYSA-L
MW730.21 g/mol
LogP6.10
Rot. Bonds8

About zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)

zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate) (PubChem CID 25193925) has the molecular formula C36H28N10S2Zn and a molecular weight of 730.21 g/mol. Its IUPAC name is zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate).

Molecular Properties

Compound Namezinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)
PubChem CID25193925
Molecular FormulaC36H28N10S2Zn
Molecular Weight730.21 g/mol
Exact Mass728.12
IUPAC Namezinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)
SMILES[S-]/C(=N/c1ccccc1)NN=C(c1ccccn1)c1ccccn1.[S-]/C(=N\c1ccccc1)NN=C(c1ccccn1)c1ccccn1.[Zn+2]
InChIInChI=1S/2C18H15N5S.Zn/c2*24-18(21-14-8-2-1-3-9-14)23-22-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16;/h2*1-13H,(H2,21,23,24);/q;;+2/p-2
InChIKeyZREOCNMXOFNJTE-UHFFFAOYSA-L
XLogP6.10
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.21
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515
gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)
CID 86574543
bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)
CID 16749582
bis(N-(dipyridin-2-ylmethylideneamino)-N'-prop-2-enylcarbamimidothioate);iron(3+);perchlorate
CID 11974022
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
6-[(dipyridin-2-ylmethylideneamino)carbamoyl]pyridine-2-carboxylic acid
CID 102349803
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
4-amino-N-(dipyridin-2-ylmethylideneamino)benzamide
CID 5232709
dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate
CID 11423099
3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
CID 145284856
1-phenyl-N-[4-[[4-[[phenyl(pyridin-2-yl)methylidene]amino]phenyl]methyl]phenyl]-1-pyridin-2-ylmethanimine
CID 86041704
bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate
CID 54757436

Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)?
The IUPAC name of zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate) (CID 25193925) is zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate).
What is the SMILES notation for zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)?
The canonical SMILES for zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate) is [S-]/C(=N/c1ccccc1)NN=C(c1ccccn1)c1ccccn1.[S-]/C(=N\c1ccccc1)NN=C(c1ccccn1)c1ccccn1.[Zn+2].
What is the InChIKey of zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)?
The InChIKey is ZREOCNMXOFNJTE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15N5S.Zn/c2*24-18(21-14-8-2-1-3-9-14)23-22-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16;/h2*1-13H,(H2,21,23,24);/q;;+2/p-2.
What are the key properties of zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)?
zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate) has a molecular weight of 730.21 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate) is sourced from PubChem (CID 25193925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).