iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate

C10H23FeN4O5S6 — CID 173160651

IUPACiron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Fe+3]
InChIInChI=1S/C7H17NO5.3CH3NS2.Fe/c1-8-2-4(10)6(12)7(13)5(11)3-9;3*2-1(3)4;/h4-13H,2-3H2,1H3;3*(H3,2,3,4);/q;;;;+3/p-3/t4-,5+,6+,7+;;;;/m0..../s1
InChIKeyWAOZMJBRYOETRS-SESJOKTNSA-K
MW527.56 g/mol
LogP-4.03
Rot. Bonds6

About iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate

iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate (PubChem CID 173160651) has the molecular formula C10H23FeN4O5S6 and a molecular weight of 527.56 g/mol. Its IUPAC name is iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate.

Molecular Properties

Compound Nameiron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate
PubChem CID173160651
Molecular FormulaC10H23FeN4O5S6
Molecular Weight527.56 g/mol
Exact Mass526.93
IUPAC Nameiron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Fe+3]
InChIInChI=1S/C7H17NO5.3CH3NS2.Fe/c1-8-2-4(10)6(12)7(13)5(11)3-9;3*2-1(3)4;/h4-13H,2-3H2,1H3;3*(H3,2,3,4);/q;;;;+3/p-3/t4-,5+,6+,7+;;;;/m0..../s1
InChIKeyWAOZMJBRYOETRS-SESJOKTNSA-K
XLogP-4.03
TPSA191.24 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 5-4.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
CID 172742927
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 87714012
carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 158653369
(2R,3S,4R,5R)-4-methyl-6-(methylamino)hexane-1,2,3,5-tetrol
CID 159142928
(2R,3R,4R,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104697
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 7059586
(2S,3S)-1,4-bis(methylamino)butane-2,3-diol
CID 100939749

Frequently Asked Questions

What is the IUPAC name of iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate?
The IUPAC name of iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate (CID 173160651) is iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate.
What is the SMILES notation for iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate?
The canonical SMILES for iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Fe+3].
What is the InChIKey of iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate?
The InChIKey is WAOZMJBRYOETRS-SESJOKTNSA-K. The full InChI is InChI=1S/C7H17NO5.3CH3NS2.Fe/c1-8-2-4(10)6(12)7(13)5(11)3-9;3*2-1(3)4;/h4-13H,2-3H2,1H3;3*(H3,2,3,4);/q;;;;+3/p-3/t4-,5+,6+,7+;;;;/m0..../s1.
What are the key properties of iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate?
iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate has a molecular weight of 527.56 g/mol, XLogP of -4.03, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;tricarbamodithioate is sourced from PubChem (CID 173160651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).