hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea

C7H9FeN4O4S2- — CID 50909656

IUPAChydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1ccccn1.O=S(=O)([O-])O.[Fe]
InChIInChI=1S/C7H8N4S.Fe.H2O4S/c8-7(12)11-10-5-6-3-1-2-4-9-6;;1-5(2,3)4/h1-5H,(H3,8,11,12);;(H2,1,2,3,4)/p-1
InChIKeyPHJYPYDGJDSCNS-UHFFFAOYSA-M
MW333.15 g/mol
LogP-0.75
Rot. Bonds2

About hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea

hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea (PubChem CID 50909656) has the molecular formula C7H9FeN4O4S2- and a molecular weight of 333.15 g/mol. Its IUPAC name is hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea.

Molecular Properties

Compound Namehydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea
PubChem CID50909656
Molecular FormulaC7H9FeN4O4S2-
Molecular Weight333.15 g/mol
Exact Mass332.94
IUPAC Namehydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1ccccn1.O=S(=O)([O-])O.[Fe]
InChIInChI=1S/C7H8N4S.Fe.H2O4S/c8-7(12)11-10-5-6-3-1-2-4-9-6;;1-5(2,3)4/h1-5H,(H3,8,11,12);;(H2,1,2,3,4)/p-1
InChIKeyPHJYPYDGJDSCNS-UHFFFAOYSA-M
XLogP-0.75
TPSA140.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
CID 50936105
CID 50936105
1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322
4-[(2Z)-2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonic acid
CID 6003117
1,2-bis(pyridin-2-ylmethylideneamino)guanidine
CID 53440400
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
(1,8-naphthyridin-2-ylmethylideneamino)thiourea
CID 75146831
2-N,6-N-bis[(Z)-pyridin-2-ylmethylideneamino]pyridine-2,6-dicarboxamide
CID 5437141
[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 5042042
4-hydroxy-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5402772

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea?
The IUPAC name of hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea (CID 50909656) is hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea.
What is the SMILES notation for hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea?
The canonical SMILES for hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea is NC(=S)NN=Cc1ccccn1.O=S(=O)([O-])O.[Fe].
What is the InChIKey of hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea?
The InChIKey is PHJYPYDGJDSCNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4S.Fe.H2O4S/c8-7(12)11-10-5-6-3-1-2-4-9-6;;1-5(2,3)4/h1-5H,(H3,8,11,12);;(H2,1,2,3,4)/p-1.
What are the key properties of hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea?
hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea has a molecular weight of 333.15 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea is sourced from PubChem (CID 50909656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).