dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid

C12H29Cl2FeN5S4Sn+2 — CID 71596377

IUPACdichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid
SMILESC[Sn+2]C.Cl[Fe]Cl.S=C(S)NCCNCCNCCNCCNC(=S)S
InChIInChI=1S/C10H23N5S4.2CH3.2ClH.Fe.Sn/c16-9(17)14-7-5-12-3-1-11-2-4-13-6-8-15-10(18)19;;;;;;/h11-13H,1-8H2,(H2,14,16,17)(H2,15,18,19);2*1H3;2*1H;;/q;;;;;2*+2/p-2
InChIKeyFRYLEVGECGKNJV-UHFFFAOYSA-L
MW617.13 g/mol
LogP1.53
Rot. Bonds12

About dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid

dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid (PubChem CID 71596377) has the molecular formula C12H29Cl2FeN5S4Sn+2 and a molecular weight of 617.13 g/mol. Its IUPAC name is dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid.

Molecular Properties

Compound Namedichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid
PubChem CID71596377
Molecular FormulaC12H29Cl2FeN5S4Sn+2
Molecular Weight617.13 g/mol
Exact Mass616.90
IUPAC Namedichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid
SMILESC[Sn+2]C.Cl[Fe]Cl.S=C(S)NCCNCCNCCNCCNC(=S)S
InChIInChI=1S/C10H23N5S4.2CH3.2ClH.Fe.Sn/c16-9(17)14-7-5-12-3-1-11-2-4-13-6-8-15-10(18)19;;;;;;/h11-13H,1-8H2,(H2,14,16,17)(H2,15,18,19);2*1H3;2*1H;;/q;;;;;2*+2/p-2
InChIKeyFRYLEVGECGKNJV-UHFFFAOYSA-L
XLogP1.53
TPSA60.15 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.13
LogP ≤ 51.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

magnesium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydride
CID 174341714
2-(dithiocarboxyamino)ethylcarbamodithioic acid;(methyldisulfanyl)methane
CID 158207882
2-(methylamino)ethylcarbamodithioic acid
CID 90890805
dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid
CID 91120722
2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
CID 174889042
2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
CID 172780597
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
zinc;bis(dimethylaminomethanone);2-(dithiocarboxyamino)ethylcarbamodithioic acid
CID 87197955
zinc;dimethylcarbamodithioic acid;2-(dithiocarboxyamino)ethylcarbamodithioic acid;tetramethylazanium
CID 86735534
azane;2-hydroxyethylcarbamodithioic acid
CID 170844330
2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole
CID 158870160
23-chlorotricosylcarbamodithioic acid
CID 87690774

Frequently Asked Questions

What is the IUPAC name of dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid?
The IUPAC name of dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid (CID 71596377) is dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid.
What is the SMILES notation for dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid?
The canonical SMILES for dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid is C[Sn+2]C.Cl[Fe]Cl.S=C(S)NCCNCCNCCNCCNC(=S)S.
What is the InChIKey of dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid?
The InChIKey is FRYLEVGECGKNJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H23N5S4.2CH3.2ClH.Fe.Sn/c16-9(17)14-7-5-12-3-1-11-2-4-13-6-8-15-10(18)19;;;;;;/h11-13H,1-8H2,(H2,14,16,17)(H2,15,18,19);2*1H3;2*1H;;/q;;;;;2*+2/p-2.
What are the key properties of dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid?
dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid has a molecular weight of 617.13 g/mol, XLogP of 1.53, 12 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;dimethyltin(2+);2-[2-[2-[2-(dithiocarboxyamino)ethylamino]ethylamino]ethylamino]ethylcarbamodithioic acid is sourced from PubChem (CID 71596377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).