[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium

C6H12N5ReS- — CID 172957953

IUPAC[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
SMILESCNC(=S)N/N=C(C)/C(C)=N/[NH-].[Re]
InChIInChI=1S/C6H13N5S.Re/c1-4(9-7)5(2)10-11-6(12)8-3;/h1-3H3,(H4,7,8,9,10,11,12);/p-1
InChIKeyNOTKHEPIWVZVEQ-UHFFFAOYSA-M
MW372.47 g/mol
LogP0.88
Rot. Bonds2

About [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium

[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium (PubChem CID 172957953) has the molecular formula C6H12N5ReS- and a molecular weight of 372.47 g/mol. Its IUPAC name is [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium.

Molecular Properties

Compound Name[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
PubChem CID172957953
Molecular FormulaC6H12N5ReS-
Molecular Weight372.47 g/mol
Exact Mass373.04
IUPAC Name[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
SMILESCNC(=S)N/N=C(C)/C(C)=N/[NH-].[Re]
InChIInChI=1S/C6H13N5S.Re/c1-4(9-7)5(2)10-11-6(12)8-3;/h1-3H3,(H4,7,8,9,10,11,12);/p-1
InChIKeyNOTKHEPIWVZVEQ-UHFFFAOYSA-M
XLogP0.88
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium?
The IUPAC name of [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium (CID 172957953) is [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium.
What is the SMILES notation for [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium?
The canonical SMILES for [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium is CNC(=S)N/N=C(C)/C(C)=N/[NH-].[Re].
What is the InChIKey of [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium?
The InChIKey is NOTKHEPIWVZVEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N5S.Re/c1-4(9-7)5(2)10-11-6(12)8-3;/h1-3H3,(H4,7,8,9,10,11,12);/p-1.
What are the key properties of [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium?
[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium has a molecular weight of 372.47 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium is sourced from PubChem (CID 172957953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).