dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate

C6H9MoN3O2S4 — CID 87669375

IUPACdioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate
SMILESO=[Mo+2]=O.S=C([S-])NN(C(=S)[S-])N1CCCC1
InChIInChI=1S/C6H11N3S4.Mo.2O/c10-5(11)7-9(6(12)13)8-3-1-2-4-8;;;/h1-4H2,(H,12,13)(H2,7,10,11);;;/q;+2;;/p-2
InChIKeyAUJPBYJHXCWYAY-UHFFFAOYSA-L
MW379.37 g/mol
LogP0.23
Rot. Bonds1

About dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate

dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate (PubChem CID 87669375) has the molecular formula C6H9MoN3O2S4 and a molecular weight of 379.37 g/mol. Its IUPAC name is dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate.

Molecular Properties

Compound Namedioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate
PubChem CID87669375
Molecular FormulaC6H9MoN3O2S4
Molecular Weight379.37 g/mol
Exact Mass380.86
IUPAC Namedioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate
SMILESO=[Mo+2]=O.S=C([S-])NN(C(=S)[S-])N1CCCC1
InChIInChI=1S/C6H11N3S4.Mo.2O/c10-5(11)7-9(6(12)13)8-3-1-2-4-8;;;/h1-4H2,(H,12,13)(H2,7,10,11);;;/q;+2;;/p-2
InChIKeyAUJPBYJHXCWYAY-UHFFFAOYSA-L
XLogP0.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate?
The IUPAC name of dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate (CID 87669375) is dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate.
What is the SMILES notation for dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate?
The canonical SMILES for dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate is O=[Mo+2]=O.S=C([S-])NN(C(=S)[S-])N1CCCC1.
What is the InChIKey of dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate?
The InChIKey is AUJPBYJHXCWYAY-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H11N3S4.Mo.2O/c10-5(11)7-9(6(12)13)8-3-1-2-4-8;;;/h1-4H2,(H,12,13)(H2,7,10,11);;;/q;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate?
dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate has a molecular weight of 379.37 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);N-pyrrolidin-1-yl-N-(sulfidocarbothioylamino)carbamodithioate is sourced from PubChem (CID 87669375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).