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

C30H28FeN10O4S2 — CID 135484800

IUPACbis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+)
SMILESCOc1cc(/N=N/c2ccccc2)cc(/C=N\[N-]C(N)=S)c1O.COc1cc(/N=N/c2ccccc2)cc(/C=N\[N-]C(N)=S)c1O.[Fe+2]
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;;+2/p-2
InChIKeyARZFEXQVRSYJBX-UHFFFAOYSA-L
MW712.60 g/mol
LogP7.53
Rot. Bonds10

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

bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+) (PubChem CID 135484800) has the molecular formula C30H28FeN10O4S2 and a molecular weight of 712.60 g/mol. Its IUPAC name is bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+).

Molecular Properties

Compound Namebis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+)
PubChem CID135484800
Molecular FormulaC30H28FeN10O4S2
Molecular Weight712.60 g/mol
Exact Mass712.11
IUPAC Namebis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+)
SMILESCOc1cc(/N=N/c2ccccc2)cc(/C=N\[N-]C(N)=S)c1O.COc1cc(/N=N/c2ccccc2)cc(/C=N\[N-]C(N)=S)c1O.[Fe+2]
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;;+2/p-2
InChIKeyARZFEXQVRSYJBX-UHFFFAOYSA-L
XLogP7.53
TPSA213.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.60
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+)?
The IUPAC name of bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+) (CID 135484800) is bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+).
What is the SMILES notation for bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+)?
The canonical SMILES for bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+) is COc1cc(/N=N/c2ccccc2)cc(/C=N\[N-]C(N)=S)c1O.COc1cc(/N=N/c2ccccc2)cc(/C=N\[N-]C(N)=S)c1O.[Fe+2].
What is the InChIKey of bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+)?
The InChIKey is ARZFEXQVRSYJBX-UHFFFAOYSA-L. 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;;+2/p-2.
What are the key properties of bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+)?
bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+) has a molecular weight of 712.60 g/mol, XLogP of 7.53, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioyl-[(Z)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]azanide);iron(2+) is sourced from PubChem (CID 135484800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).