dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate

C22H17Cl2FeN5S2 — CID 18718912

IUPACdichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate
SMILESC/C(=N\c1ccc(N=C=S)cc1)C1=CCC(/C(C)=N/c2ccc(SC#N)cc2)=N1.Cl[Fe]Cl
InChIInChI=1S/C22H17N5S2.2ClH.Fe/c1-15(25-18-5-3-17(4-6-18)24-14-28)21-11-12-22(27-21)16(2)26-19-7-9-20(10-8-19)29-13-23;;;/h3-11H,12H2,1-2H3;2*1H;/q;;;+2/p-2/b25-15+,26-16+;;;
InChIKeyRXLLVHZJDUJTGM-OXBZONAHSA-L
MW542.30 g/mol
LogP7.98
Rot. Bonds6

About dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate

dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate (PubChem CID 18718912) has the molecular formula C22H17Cl2FeN5S2 and a molecular weight of 542.30 g/mol. Its IUPAC name is dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Namedichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate
PubChem CID18718912
Molecular FormulaC22H17Cl2FeN5S2
Molecular Weight542.30 g/mol
Exact Mass540.97
IUPAC Namedichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate
SMILESC/C(=N\c1ccc(N=C=S)cc1)C1=CCC(/C(C)=N/c2ccc(SC#N)cc2)=N1.Cl[Fe]Cl
InChIInChI=1S/C22H17N5S2.2ClH.Fe/c1-15(25-18-5-3-17(4-6-18)24-14-28)21-11-12-22(27-21)16(2)26-19-7-9-20(10-8-19)29-13-23;;;/h3-11H,12H2,1-2H3;2*1H;/q;;;+2/p-2/b25-15+,26-16+;;;
InChIKeyRXLLVHZJDUJTGM-OXBZONAHSA-L
XLogP7.98
TPSA73.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.30
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate?
The IUPAC name of dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate (CID 18718912) is dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate.
What is the SMILES notation for dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate?
The canonical SMILES for dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate is C/C(=N\c1ccc(N=C=S)cc1)C1=CCC(/C(C)=N/c2ccc(SC#N)cc2)=N1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate?
The InChIKey is RXLLVHZJDUJTGM-OXBZONAHSA-L. The full InChI is InChI=1S/C22H17N5S2.2ClH.Fe/c1-15(25-18-5-3-17(4-6-18)24-14-28)21-11-12-22(27-21)16(2)26-19-7-9-20(10-8-19)29-13-23;;;/h3-11H,12H2,1-2H3;2*1H;/q;;;+2/p-2/b25-15+,26-16+;;;.
What are the key properties of dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate?
dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate has a molecular weight of 542.30 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;[4-[1-[5-[N-(4-isothiocyanatophenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 18718912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).