carbamothioic S-acid;diethylcarbamothioic S-acid;iron

C6H14FeN2O2S2 — CID 87359557

IUPACcarbamothioic S-acid;diethylcarbamothioic S-acid;iron
SMILESCCN(CC)C(=O)S.NC(=O)S.[Fe]
InChIInChI=1S/C5H11NOS.CH3NOS.Fe/c1-3-6(4-2)5(7)8;2-1(3)4;/h3-4H2,1-2H3,(H,7,8);(H3,2,3,4);
InChIKeyWEJLGMVDBQHTCP-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.37
Rot. Bonds2

About carbamothioic S-acid;diethylcarbamothioic S-acid;iron

carbamothioic S-acid;diethylcarbamothioic S-acid;iron (PubChem CID 87359557) has the molecular formula C6H14FeN2O2S2 and a molecular weight of 266.17 g/mol. Its IUPAC name is carbamothioic S-acid;diethylcarbamothioic S-acid;iron.

Molecular Properties

Compound Namecarbamothioic S-acid;diethylcarbamothioic S-acid;iron
PubChem CID87359557
Molecular FormulaC6H14FeN2O2S2
Molecular Weight266.17 g/mol
Exact Mass265.98
IUPAC Namecarbamothioic S-acid;diethylcarbamothioic S-acid;iron
SMILESCCN(CC)C(=O)S.NC(=O)S.[Fe]
InChIInChI=1S/C5H11NOS.CH3NOS.Fe/c1-3-6(4-2)5(7)8;2-1(3)4;/h3-4H2,1-2H3,(H,7,8);(H3,2,3,4);
InChIKeyWEJLGMVDBQHTCP-UHFFFAOYSA-N
XLogP1.37
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;iron?
The IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;iron (CID 87359557) is carbamothioic S-acid;diethylcarbamothioic S-acid;iron.
What is the SMILES notation for carbamothioic S-acid;diethylcarbamothioic S-acid;iron?
The canonical SMILES for carbamothioic S-acid;diethylcarbamothioic S-acid;iron is CCN(CC)C(=O)S.NC(=O)S.[Fe].
What is the InChIKey of carbamothioic S-acid;diethylcarbamothioic S-acid;iron?
The InChIKey is WEJLGMVDBQHTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS.CH3NOS.Fe/c1-3-6(4-2)5(7)8;2-1(3)4;/h3-4H2,1-2H3,(H,7,8);(H3,2,3,4);.
What are the key properties of carbamothioic S-acid;diethylcarbamothioic S-acid;iron?
carbamothioic S-acid;diethylcarbamothioic S-acid;iron has a molecular weight of 266.17 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;diethylcarbamothioic S-acid;iron is sourced from PubChem (CID 87359557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).