bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)

C30H30FeN10O4S2+4 — CID 11963745

IUPACbis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[OH2+].COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[OH2+].[Fe+4]
InChIInChI=1S/2C15H15N5O2S.Fe/c2*1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;/h2*2-9H,1H3,(H4,16,17,18,19,20,21,23);/q;;+4
InChIKeySOWNVDZJLGTWPH-UHFFFAOYSA-N
MW714.62 g/mol
LogP7.00
Rot. Bonds10

About bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)

bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+) (PubChem CID 11963745) has the molecular formula C30H30FeN10O4S2+4 and a molecular weight of 714.62 g/mol. Its IUPAC name is bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+).

Molecular Properties

Compound Namebis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)
PubChem CID11963745
Molecular FormulaC30H30FeN10O4S2+4
Molecular Weight714.62 g/mol
Exact Mass714.12
IUPAC Namebis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[OH2+].COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[OH2+].[Fe+4]
InChIInChI=1S/2C15H15N5O2S.Fe/c2*1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;/h2*2-9H,1H3,(H4,16,17,18,19,20,21,23);/q;;+4
InChIKeySOWNVDZJLGTWPH-UHFFFAOYSA-N
XLogP7.00
TPSA218.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)?
The IUPAC name of bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+) (CID 11963745) is bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+).
What is the SMILES notation for bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)?
The canonical SMILES for bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+) is COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[OH2+].COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[OH2+].[Fe+4].
What is the InChIKey of bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)?
The InChIKey is SOWNVDZJLGTWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N5O2S.Fe/c2*1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;/h2*2-9H,1H3,(H4,16,17,18,19,20,21,23);/q;;+4.
What are the key properties of bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+)?
bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+) has a molecular weight of 714.62 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(4+) is sourced from PubChem (CID 11963745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).