dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)

C10H10MoN4O2S4 — CID 87669142

IUPACdioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])Nc1ccc[nH]1.S=C([S-])Nc1ccc[nH]1
InChIInChI=1S/2C5H6N2S2.Mo.2O/c2*8-5(9)7-4-2-1-3-6-4;;;/h2*1-3,6H,(H2,7,8,9);;;/q;;+2;;/p-2
InChIKeyZZEYRXVDVKZUHE-UHFFFAOYSA-L
MW442.42 g/mol
LogP2.28
Rot. Bonds2

About dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)

dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate) (PubChem CID 87669142) has the molecular formula C10H10MoN4O2S4 and a molecular weight of 442.42 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)
PubChem CID87669142
Molecular FormulaC10H10MoN4O2S4
Molecular Weight442.42 g/mol
Exact Mass443.87
IUPAC Namedioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])Nc1ccc[nH]1.S=C([S-])Nc1ccc[nH]1
InChIInChI=1S/2C5H6N2S2.Mo.2O/c2*8-5(9)7-4-2-1-3-6-4;;;/h2*1-3,6H,(H2,7,8,9);;;/q;;+2;;/p-2
InChIKeyZZEYRXVDVKZUHE-UHFFFAOYSA-L
XLogP2.28
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate) (CID 87669142) is dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate) is O=[Mo+2]=O.S=C([S-])Nc1ccc[nH]1.S=C([S-])Nc1ccc[nH]1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)?
The InChIKey is ZZEYRXVDVKZUHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H6N2S2.Mo.2O/c2*8-5(9)7-4-2-1-3-6-4;;;/h2*1-3,6H,(H2,7,8,9);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate) has a molecular weight of 442.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate) is sourced from PubChem (CID 87669142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).