dimethylcarbamodithioic acid;iron

C3H7FeNS2 — CID 54611956

IUPACdimethylcarbamodithioic acid;iron
SMILESCN(C)C(=S)S.[Fe]
InChIInChI=1S/C3H7NS2.Fe/c1-4(2)3(5)6;/h1-2H3,(H,5,6);
InChIKeySVEMKTXOQMTZKI-UHFFFAOYSA-N
MW177.07 g/mol
LogP0.76
Rot. Bonds

About dimethylcarbamodithioic acid;iron

dimethylcarbamodithioic acid;iron (PubChem CID 54611956) has the molecular formula C3H7FeNS2 and a molecular weight of 177.07 g/mol. Its IUPAC name is dimethylcarbamodithioic acid;iron.

Molecular Properties

Compound Namedimethylcarbamodithioic acid;iron
PubChem CID54611956
Molecular FormulaC3H7FeNS2
Molecular Weight177.07 g/mol
Exact Mass176.94
IUPAC Namedimethylcarbamodithioic acid;iron
SMILESCN(C)C(=S)S.[Fe]
InChIInChI=1S/C3H7NS2.Fe/c1-4(2)3(5)6;/h1-2H3,(H,5,6);
InChIKeySVEMKTXOQMTZKI-UHFFFAOYSA-N
XLogP0.76
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.07
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dimethylcarbamodithioic acid;iron with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamodithioic acid;iron?
The IUPAC name of dimethylcarbamodithioic acid;iron (CID 54611956) is dimethylcarbamodithioic acid;iron.
What is the SMILES notation for dimethylcarbamodithioic acid;iron?
The canonical SMILES for dimethylcarbamodithioic acid;iron is CN(C)C(=S)S.[Fe].
What is the InChIKey of dimethylcarbamodithioic acid;iron?
The InChIKey is SVEMKTXOQMTZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS2.Fe/c1-4(2)3(5)6;/h1-2H3,(H,5,6);.
What are the key properties of dimethylcarbamodithioic acid;iron?
dimethylcarbamodithioic acid;iron has a molecular weight of 177.07 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamodithioic acid;iron is sourced from PubChem (CID 54611956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).