carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)

C18H17FeN2S — CID 134851739

IUPACcarbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)
SMILESCSC1=C/C(=C/C=C2/[C-]=CC=C2)[N-]N1c1ccccc1.[CH3-].[Fe+3]
InChIInChI=1S/C17H14N2S.CH3.Fe/c1-20-17-13-15(12-11-14-7-5-6-8-14)18-19(17)16-9-3-2-4-10-16;;/h2-7,9-13H,1H3;1H3;/q-2;-1;+3/b14-11+,15-12-;;
InChIKeyUPRIGTALFSZRIS-WJDDKIIPSA-N
MW349.26 g/mol
LogP5.19
Rot. Bonds3

About carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)

carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+) (PubChem CID 134851739) has the molecular formula C18H17FeN2S and a molecular weight of 349.26 g/mol. Its IUPAC name is carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+).

Molecular Properties

Compound Namecarbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)
PubChem CID134851739
Molecular FormulaC18H17FeN2S
Molecular Weight349.26 g/mol
Exact Mass349.05
IUPAC Namecarbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)
SMILESCSC1=C/C(=C/C=C2/[C-]=CC=C2)[N-]N1c1ccccc1.[CH3-].[Fe+3]
InChIInChI=1S/C17H14N2S.CH3.Fe/c1-20-17-13-15(12-11-14-7-5-6-8-14)18-19(17)16-9-3-2-4-10-16;;/h2-7,9-13H,1H3;1H3;/q-2;-1;+3/b14-11+,15-12-;;
InChIKeyUPRIGTALFSZRIS-WJDDKIIPSA-N
XLogP5.19
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbazic acid, 2-phenyldithio-, methyl ester
CID 572457
Trimethylphenylpyrazolin
CID 129644034
N-[(1E,3Z)-1-ethenylsulfanyl-2-methylhexa-1,3,5-trienyl]-4-fluoro-N-methylaniline
CID 144485631
Dithiopyrylmethan
CID 1900174
2,6-Bis(methylsulfanyl)-5-phenyl-3,4lambda4-dithia-5-azatricyclo[5.3.1.04,11]undeca-1,4(11),6-triene
CID 12312014
2-Methylene-3-phenyl-1,3,4-thiadiazole
CID 129782707
3-Phenyl-2,4-dipropyl-1,3,4-thiadiazolidine
CID 129872397
2,4-Diethyl-3-phenyl-1,3,4-thiadiazolidine
CID 129872509
4,6-Dimethyl-3,7-bis(methylsulfanyl)-8-phenyl-1lambda4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908433
1-(Cyclopenten-1-yl)-1,2-dimethyl-2-phenylhydrazine
CID 134992730
3-(4-Butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile
CID 12840667
1,3,4-Thiadiazole-2(3H)-thione, 5-(methylthio)-3-phenyl-
CID 12263377

Frequently Asked Questions

What is the IUPAC name of carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)?
The IUPAC name of carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+) (CID 134851739) is carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+).
What is the SMILES notation for carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)?
The canonical SMILES for carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+) is CSC1=C/C(=C/C=C2/[C-]=CC=C2)[N-]N1c1ccccc1.[CH3-].[Fe+3].
What is the InChIKey of carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)?
The InChIKey is UPRIGTALFSZRIS-WJDDKIIPSA-N. The full InChI is InChI=1S/C17H14N2S.CH3.Fe/c1-20-17-13-15(12-11-14-7-5-6-8-14)18-19(17)16-9-3-2-4-10-16;;/h2-7,9-13H,1H3;1H3;/q-2;-1;+3/b14-11+,15-12-;;.
What are the key properties of carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)?
carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+) has a molecular weight of 349.26 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+) is sourced from PubChem (CID 134851739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).