dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide

C9H15MoN5OS6 — CID 143729035

IUPACdithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide
SMILESO=[Mo+4].S=C(S)[N-]N1CCCN1.S=C(S)[N-]c1ccc[nH]1.[SH-].[SH-]
InChIInChI=1S/C5H6N2S2.C4H9N3S2.Mo.O.2H2S/c8-5(9)7-4-2-1-3-6-4;8-4(9)6-7-3-1-2-5-7;;;;/h1-3,6H,(H2,7,8,9);5H,1-3H2,(H2,6,8,9);;;2*1H2/q;;+4;;;/p-4
InChIKeyGEJITHXMYPRJML-UHFFFAOYSA-J
MW497.60 g/mol
LogP2.27
Rot. Bonds2

About dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide

dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide (PubChem CID 143729035) has the molecular formula C9H15MoN5OS6 and a molecular weight of 497.60 g/mol. Its IUPAC name is dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide.

Molecular Properties

Compound Namedithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide
PubChem CID143729035
Molecular FormulaC9H15MoN5OS6
Molecular Weight497.60 g/mol
Exact Mass498.87
IUPAC Namedithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide
SMILESO=[Mo+4].S=C(S)[N-]N1CCCN1.S=C(S)[N-]c1ccc[nH]1.[SH-].[SH-]
InChIInChI=1S/C5H6N2S2.C4H9N3S2.Mo.O.2H2S/c8-5(9)7-4-2-1-3-6-4;8-4(9)6-7-3-1-2-5-7;;;;/h1-3,6H,(H2,7,8,9);5H,1-3H2,(H2,6,8,9);;;2*1H2/q;;+4;;;/p-4
InChIKeyGEJITHXMYPRJML-UHFFFAOYSA-J
XLogP2.27
TPSA76.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide?
The IUPAC name of dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide (CID 143729035) is dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide.
What is the SMILES notation for dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide?
The canonical SMILES for dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide is O=[Mo+4].S=C(S)[N-]N1CCCN1.S=C(S)[N-]c1ccc[nH]1.[SH-].[SH-].
What is the InChIKey of dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide?
The InChIKey is GEJITHXMYPRJML-UHFFFAOYSA-J. The full InChI is InChI=1S/C5H6N2S2.C4H9N3S2.Mo.O.2H2S/c8-5(9)7-4-2-1-3-6-4;8-4(9)6-7-3-1-2-5-7;;;;/h1-3,6H,(H2,7,8,9);5H,1-3H2,(H2,6,8,9);;;2*1H2/q;;+4;;;/p-4.
What are the key properties of dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide?
dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide has a molecular weight of 497.60 g/mol, XLogP of 2.27, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide is sourced from PubChem (CID 143729035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).