bis(carbamothioic S-acid);iron;methane

C4H14FeN2O2S2 — CID 173052593

IUPACbis(carbamothioic S-acid);iron;methane
SMILESC.C.NC(=O)S.NC(=O)S.[Fe]
InChIInChI=1S/2CH3NOS.2CH4.Fe/c2*2-1(3)4;;;/h2*(H3,2,3,4);2*1H4;
InChIKeyVPUINVHOHATGIV-UHFFFAOYSA-N
MW242.15 g/mol
LogP1.26
Rot. Bonds

About bis(carbamothioic S-acid);iron;methane

bis(carbamothioic S-acid);iron;methane (PubChem CID 173052593) has the molecular formula C4H14FeN2O2S2 and a molecular weight of 242.15 g/mol. Its IUPAC name is bis(carbamothioic S-acid);iron;methane.

Molecular Properties

Compound Namebis(carbamothioic S-acid);iron;methane
PubChem CID173052593
Molecular FormulaC4H14FeN2O2S2
Molecular Weight242.15 g/mol
Exact Mass241.98
IUPAC Namebis(carbamothioic S-acid);iron;methane
SMILESC.C.NC(=O)S.NC(=O)S.[Fe]
InChIInChI=1S/2CH3NOS.2CH4.Fe/c2*2-1(3)4;;;/h2*(H3,2,3,4);2*1H4;
InChIKeyVPUINVHOHATGIV-UHFFFAOYSA-N
XLogP1.26
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 51.26
H-Bond Donors ≤ 54
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);iron;methane?
The IUPAC name of bis(carbamothioic S-acid);iron;methane (CID 173052593) is bis(carbamothioic S-acid);iron;methane.
What is the SMILES notation for bis(carbamothioic S-acid);iron;methane?
The canonical SMILES for bis(carbamothioic S-acid);iron;methane is C.C.NC(=O)S.NC(=O)S.[Fe].
What is the InChIKey of bis(carbamothioic S-acid);iron;methane?
The InChIKey is VPUINVHOHATGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2CH3NOS.2CH4.Fe/c2*2-1(3)4;;;/h2*(H3,2,3,4);2*1H4;.
What are the key properties of bis(carbamothioic S-acid);iron;methane?
bis(carbamothioic S-acid);iron;methane has a molecular weight of 242.15 g/mol, XLogP of 1.26, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);iron;methane is sourced from PubChem (CID 173052593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).