bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate

C30H28ClFeI2N8O4S2 — CID 54757436

IUPACbis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate
SMILESCC/N=C(/[S-])N/N=C(\c1ccc(I)cc1)c1ccccn1.CC/N=C(\[S-])N/N=C(\c1ccc(I)cc1)c1ccccn1.[Fe+3].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C15H15IN4S.ClHO4.Fe/c2*1-2-17-15(21)20-19-14(13-5-3-4-10-18-13)11-6-8-12(16)9-7-11;2-1(3,4)5;/h2*3-10H,2H2,1H3,(H2,17,20,21);(H,2,3,4,5);/q;;;+3/p-3/b2*19-14+;;
InChIKeyKZRJBJMYAIHLTJ-PPFIQQSTSA-K
MW973.85 g/mol
LogP1.14
Rot. Bonds8

About bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate

bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate (PubChem CID 54757436) has the molecular formula C30H28ClFeI2N8O4S2 and a molecular weight of 973.85 g/mol. Its IUPAC name is bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate.

Molecular Properties

Compound Namebis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate
PubChem CID54757436
Molecular FormulaC30H28ClFeI2N8O4S2
Molecular Weight973.85 g/mol
Exact Mass972.88
IUPAC Namebis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate
SMILESCC/N=C(/[S-])N/N=C(\c1ccc(I)cc1)c1ccccn1.CC/N=C(\[S-])N/N=C(\c1ccc(I)cc1)c1ccccn1.[Fe+3].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C15H15IN4S.ClHO4.Fe/c2*1-2-17-15(21)20-19-14(13-5-3-4-10-18-13)11-6-8-12(16)9-7-11;2-1(3,4)5;/h2*3-10H,2H2,1H3,(H2,17,20,21);(H,2,3,4,5);/q;;;+3/p-3/b2*19-14+;;
InChIKeyKZRJBJMYAIHLTJ-PPFIQQSTSA-K
XLogP1.14
TPSA191.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.85
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
gallium;bis(N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-N'-ethylcarbamimidothioate);nitrate
CID 42631898
bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)
CID 25193925
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
4-methyl-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 4586185

Frequently Asked Questions

What is the IUPAC name of bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate?
The IUPAC name of bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate (CID 54757436) is bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate.
What is the SMILES notation for bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate?
The canonical SMILES for bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate is CC/N=C(/[S-])N/N=C(\c1ccc(I)cc1)c1ccccn1.CC/N=C(\[S-])N/N=C(\c1ccc(I)cc1)c1ccccn1.[Fe+3].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate?
The InChIKey is KZRJBJMYAIHLTJ-PPFIQQSTSA-K. The full InChI is InChI=1S/2C15H15IN4S.ClHO4.Fe/c2*1-2-17-15(21)20-19-14(13-5-3-4-10-18-13)11-6-8-12(16)9-7-11;2-1(3,4)5;/h2*3-10H,2H2,1H3,(H2,17,20,21);(H,2,3,4,5);/q;;;+3/p-3/b2*19-14+;;.
What are the key properties of bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate?
bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate has a molecular weight of 973.85 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate is sourced from PubChem (CID 54757436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).