dodecyl N-dodecylcarbamodithioate;iron

C25H51FeNS2 — CID 175497864

IUPACdodecyl N-dodecylcarbamodithioate;iron
SMILESCCCCCCCCCCCCNC(=S)SCCCCCCCCCCCC.[Fe]
InChIInChI=1S/C25H51NS2.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-26-25(27)28-24-22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,26,27);
InChIKeyBGIXXKWPHYVCPC-UHFFFAOYSA-N
MW485.67 g/mol
LogP9.43
Rot. Bonds22

About dodecyl N-dodecylcarbamodithioate;iron

dodecyl N-dodecylcarbamodithioate;iron (PubChem CID 175497864) has the molecular formula C25H51FeNS2 and a molecular weight of 485.67 g/mol. Its IUPAC name is dodecyl N-dodecylcarbamodithioate;iron.

Molecular Properties

Compound Namedodecyl N-dodecylcarbamodithioate;iron
PubChem CID175497864
Molecular FormulaC25H51FeNS2
Molecular Weight485.67 g/mol
Exact Mass485.28
IUPAC Namedodecyl N-dodecylcarbamodithioate;iron
SMILESCCCCCCCCCCCCNC(=S)SCCCCCCCCCCCC.[Fe]
InChIInChI=1S/C25H51NS2.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-26-25(27)28-24-22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,26,27);
InChIKeyBGIXXKWPHYVCPC-UHFFFAOYSA-N
XLogP9.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

pentyl N-pentylcarbamodithioate;zinc
CID 175108822
butyl N-butylcarbamodithioate;tungsten
CID 174676976
lithium;butyl N-butylcarbamodithioate;hydride
CID 175317251
octyl N-(3-triethoxysilylpropyl)carbamodithioate
CID 20568269
1-dodecyl-3-methylthiourea
CID 5151745
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
1-butyl-3-heptylthiourea
CID 19650868
heptyl carbamodithioate
CID 3738854
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
N,N'-didodecylheptanedithioamide
CID 23451988

Frequently Asked Questions

What is the IUPAC name of dodecyl N-dodecylcarbamodithioate;iron?
The IUPAC name of dodecyl N-dodecylcarbamodithioate;iron (CID 175497864) is dodecyl N-dodecylcarbamodithioate;iron.
What is the SMILES notation for dodecyl N-dodecylcarbamodithioate;iron?
The canonical SMILES for dodecyl N-dodecylcarbamodithioate;iron is CCCCCCCCCCCCNC(=S)SCCCCCCCCCCCC.[Fe].
What is the InChIKey of dodecyl N-dodecylcarbamodithioate;iron?
The InChIKey is BGIXXKWPHYVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NS2.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-26-25(27)28-24-22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,26,27);.
What are the key properties of dodecyl N-dodecylcarbamodithioate;iron?
dodecyl N-dodecylcarbamodithioate;iron has a molecular weight of 485.67 g/mol, XLogP of 9.43, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-dodecylcarbamodithioate;iron is sourced from PubChem (CID 175497864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).