carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate

C14H9Fe2NO6S2-2 — CID 139240248

IUPACcarbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[S-]CN(C[S-])c1ccccc1
InChIInChI=1S/C8H11NS2.6CO.2Fe/c10-6-9(7-11)8-4-2-1-3-5-8;6*1-2;;/h1-5,10-11H,6-7H2;;;;;;;;/p-2
InChIKeyLKJKNPUOVRBSAY-UHFFFAOYSA-L
MW463.05 g/mol
LogP1.27
Rot. Bonds3

About carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate

carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate (PubChem CID 139240248) has the molecular formula C14H9Fe2NO6S2-2 and a molecular weight of 463.05 g/mol. Its IUPAC name is carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate.

Molecular Properties

Compound Namecarbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate
PubChem CID139240248
Molecular FormulaC14H9Fe2NO6S2-2
Molecular Weight463.05 g/mol
Exact Mass462.86
IUPAC Namecarbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[S-]CN(C[S-])c1ccccc1
InChIInChI=1S/C8H11NS2.6CO.2Fe/c10-6-9(7-11)8-4-2-1-3-5-8;6*1-2;;/h1-5,10-11H,6-7H2;;;;;;;;/p-2
InChIKeyLKJKNPUOVRBSAY-UHFFFAOYSA-L
XLogP1.27
TPSA122.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylaniline
CID 7061
carbon monoxide;N,N-dimethylaniline;tungsten
CID 134981716
benzenethiolate;carbon monoxide;iron
CID 6398989
N,N-dibenzylaniline
CID 139071697
N,N-diethylaniline;hydrazine
CID 161037544
carbon monoxide;iron;methanone;methylideneiron(1+);N-phenyl-N-phosphanylaniline
CID 533563
dichloromethane;N,N-diethylaniline
CID 157472052
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
CID 161146216
CID 161146216
N,N-bis(2-methylpropyl)aniline
CID 5169898
N,N-dipropylaniline;ethane
CID 142135231
N'-(anilinomethyl)-N,N'-diphenylmethanediamine
CID 20668878

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate?
The IUPAC name of carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate (CID 139240248) is carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate.
What is the SMILES notation for carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate?
The canonical SMILES for carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[S-]CN(C[S-])c1ccccc1.
What is the InChIKey of carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate?
The InChIKey is LKJKNPUOVRBSAY-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11NS2.6CO.2Fe/c10-6-9(7-11)8-4-2-1-3-5-8;6*1-2;;/h1-5,10-11H,6-7H2;;;;;;;;/p-2.
What are the key properties of carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate?
carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate has a molecular weight of 463.05 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate is sourced from PubChem (CID 139240248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).