iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)

C27H33FeN3S6+3 — CID 50909601

IUPACiron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)
SMILESCc1ccc(N(C)C(=S)S)cc1.Cc1ccc(N(C)C(=S)S)cc1.Cc1ccc(N(C)C(=S)S)cc1.[Fe+3]
InChIInChI=1S/3C9H11NS2.Fe/c3*1-7-3-5-8(6-4-7)10(2)9(11)12;/h3*3-6H,1-2H3,(H,11,12);/q;;;+3
InChIKeyDDRXEQFJNQEJEE-UHFFFAOYSA-N
MW647.83 g/mol
LogP7.94
Rot. Bonds3

About iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)

iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid) (PubChem CID 50909601) has the molecular formula C27H33FeN3S6+3 and a molecular weight of 647.83 g/mol. Its IUPAC name is iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid).

Molecular Properties

Compound Nameiron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)
PubChem CID50909601
Molecular FormulaC27H33FeN3S6+3
Molecular Weight647.83 g/mol
Exact Mass647.03
IUPAC Nameiron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)
SMILESCc1ccc(N(C)C(=S)S)cc1.Cc1ccc(N(C)C(=S)S)cc1.Cc1ccc(N(C)C(=S)S)cc1.[Fe+3]
InChIInChI=1S/3C9H11NS2.Fe/c3*1-7-3-5-8(6-4-7)10(2)9(11)12;/h3*3-6H,1-2H3,(H,11,12);/q;;;+3
InChIKeyDDRXEQFJNQEJEE-UHFFFAOYSA-N
XLogP7.94
TPSA9.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)?
The IUPAC name of iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid) (CID 50909601) is iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid).
What is the SMILES notation for iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)?
The canonical SMILES for iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid) is Cc1ccc(N(C)C(=S)S)cc1.Cc1ccc(N(C)C(=S)S)cc1.Cc1ccc(N(C)C(=S)S)cc1.[Fe+3].
What is the InChIKey of iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)?
The InChIKey is DDRXEQFJNQEJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H11NS2.Fe/c3*1-7-3-5-8(6-4-7)10(2)9(11)12;/h3*3-6H,1-2H3,(H,11,12);/q;;;+3.
What are the key properties of iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)?
iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid) has a molecular weight of 647.83 g/mol, XLogP of 7.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid) is sourced from PubChem (CID 50909601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).