bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)

C30H30FeN8S2 — CID 16749582

IUPACbis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)
SMILESCC/N=C(/[S-])N/N=C(\c1ccccc1)c1ccccn1.CC/N=C(\[S-])N/N=C(\c1ccccc1)c1ccccn1.[Fe+2]
InChIInChI=1S/2C15H16N4S.Fe/c2*1-2-16-15(20)19-18-14(12-8-4-3-5-9-12)13-10-6-7-11-17-13;/h2*3-11H,2H2,1H3,(H2,16,19,20);/q;;+2/p-2/b2*18-14+;
InChIKeyQBCIKXBZBDLJOI-UNNDGHNTSA-L
MW622.61 g/mol
LogP4.69
Rot. Bonds8

About bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)

bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+) (PubChem CID 16749582) has the molecular formula C30H30FeN8S2 and a molecular weight of 622.61 g/mol. Its IUPAC name is bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+).

Molecular Properties

Compound Namebis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)
PubChem CID16749582
Molecular FormulaC30H30FeN8S2
Molecular Weight622.61 g/mol
Exact Mass622.14
IUPAC Namebis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)
SMILESCC/N=C(/[S-])N/N=C(\c1ccccc1)c1ccccn1.CC/N=C(\[S-])N/N=C(\c1ccccc1)c1ccccn1.[Fe+2]
InChIInChI=1S/2C15H16N4S.Fe/c2*1-2-16-15(20)19-18-14(12-8-4-3-5-9-12)13-10-6-7-11-17-13;/h2*3-11H,2H2,1H3,(H2,16,19,20);/q;;+2/p-2/b2*18-14+;
InChIKeyQBCIKXBZBDLJOI-UNNDGHNTSA-L
XLogP4.69
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(N'-ethyl-N-[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]carbamimidothioate);iron(3+);perchlorate
CID 54757436
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
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-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)
CID 25193925
2-hydroxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6262559
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
4-methyl-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 4586185
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622

Frequently Asked Questions

What is the IUPAC name of bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)?
The IUPAC name of bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+) (CID 16749582) is bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+).
What is the SMILES notation for bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)?
The canonical SMILES for bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+) is CC/N=C(/[S-])N/N=C(\c1ccccc1)c1ccccn1.CC/N=C(\[S-])N/N=C(\c1ccccc1)c1ccccn1.[Fe+2].
What is the InChIKey of bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)?
The InChIKey is QBCIKXBZBDLJOI-UNNDGHNTSA-L. The full InChI is InChI=1S/2C15H16N4S.Fe/c2*1-2-16-15(20)19-18-14(12-8-4-3-5-9-12)13-10-6-7-11-17-13;/h2*3-11H,2H2,1H3,(H2,16,19,20);/q;;+2/p-2/b2*18-14+;.
What are the key properties of bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)?
bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+) has a molecular weight of 622.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+) is sourced from PubChem (CID 16749582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).