iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride

C16H20ClFeN10S2 — CID 25154736

IUPACiron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride
SMILESC/N=C(/[S-])N/N=C(\C)c1cnccn1.C/N=C(\[S-])N/N=C(\C)c1cnccn1.[Cl-].[Fe+3]
InChIInChI=1S/2C8H11N5S.ClH.Fe/c2*1-6(12-13-8(14)9-2)7-5-10-3-4-11-7;;/h2*3-5H,1-2H3,(H2,9,13,14);1H;/q;;;+3/p-3/b2*12-6+;;
InChIKeyJNIQLQUEVVUEIY-NQVULXGLSA-K
MW507.84 g/mol
LogP-2.35
Rot. Bonds4

About iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride

iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride (PubChem CID 25154736) has the molecular formula C16H20ClFeN10S2 and a molecular weight of 507.84 g/mol. Its IUPAC name is iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride.

Molecular Properties

Compound Nameiron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride
PubChem CID25154736
Molecular FormulaC16H20ClFeN10S2
Molecular Weight507.84 g/mol
Exact Mass507.04
IUPAC Nameiron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride
SMILESC/N=C(/[S-])N/N=C(\C)c1cnccn1.C/N=C(\[S-])N/N=C(\C)c1cnccn1.[Cl-].[Fe+3]
InChIInChI=1S/2C8H11N5S.ClH.Fe/c2*1-6(12-13-8(14)9-2)7-5-10-3-4-11-7;;/h2*3-5H,1-2H3,(H2,9,13,14);1H;/q;;;+3/p-3/b2*12-6+;;
InChIKeyJNIQLQUEVVUEIY-NQVULXGLSA-K
XLogP-2.35
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.84
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-pyrazin-2-ylethylideneamino]thiourea
CID 5375406
1-methyl-3-[(E)-1-pyrazin-2-ylethylideneamino]thiourea
CID 5375900
methyl N-[(E)-1-pyrazin-2-ylethylideneamino]carbamodithioate
CID 13157216
[2-(1-pyrazin-2-ylethylidene)hydrazinyl]methanethiol
CID 174674695
dichlorocopper;1-methyl-3-(1-pyrazin-2-ylethylideneamino)thiourea
CID 3005689
bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]pyrazine-2-carboxamide
CID 135880330
N-[(E)-1-(4-aminophenyl)ethylideneamino]pyrazine-2-carboxamide
CID 139078457
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]pyrazine-2-carboxamide
CID 135656292
N-[(Z)-1-(2-chlorophenyl)ethylideneamino]pyrazine-2-carboxamide
CID 5422251
1-methyl-3-[(Z)-1-pyrazin-2-ylethylideneamino]-1-(2-pyridin-2-ylethyl)thiourea
CID 5481307
N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]pyrazine-2-carboxamide
CID 5402683

Frequently Asked Questions

What is the IUPAC name of iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride?
The IUPAC name of iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride (CID 25154736) is iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride.
What is the SMILES notation for iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride?
The canonical SMILES for iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride is C/N=C(/[S-])N/N=C(\C)c1cnccn1.C/N=C(\[S-])N/N=C(\C)c1cnccn1.[Cl-].[Fe+3].
What is the InChIKey of iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride?
The InChIKey is JNIQLQUEVVUEIY-NQVULXGLSA-K. The full InChI is InChI=1S/2C8H11N5S.ClH.Fe/c2*1-6(12-13-8(14)9-2)7-5-10-3-4-11-7;;/h2*3-5H,1-2H3,(H2,9,13,14);1H;/q;;;+3/p-3/b2*12-6+;;.
What are the key properties of iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride?
iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride has a molecular weight of 507.84 g/mol, XLogP of -2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis(N'-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]carbamimidothioate);chloride is sourced from PubChem (CID 25154736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).