dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)

C20H26MoN8O2S10 — CID 87511185

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1
InChIInChI=1S/2C10H14N4S5.Mo.2O/c2*15-9(16)13(8-2-1-3-11-8)14(10(17)18)12-4-6-19-7-5-12;;;/h2*1-3,11H,4-7H2,(H,15,16)(H,17,18);;;/q;;+2;;/p-2
InChIKeyNIVZBWGDWSVNNZ-UHFFFAOYSA-L
MW827.09 g/mol
LogP3.86
Rot. Bonds4

About dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)

dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (PubChem CID 87511185) has the molecular formula C20H26MoN8O2S10 and a molecular weight of 827.09 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
PubChem CID87511185
Molecular FormulaC20H26MoN8O2S10
Molecular Weight827.09 g/mol
Exact Mass827.84
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1
InChIInChI=1S/2C10H14N4S5.Mo.2O/c2*15-9(16)13(8-2-1-3-11-8)14(10(17)18)12-4-6-19-7-5-12;;;/h2*1-3,11H,4-7H2,(H,15,16)(H,17,18);;;/q;;+2;;/p-2
InChIKeyNIVZBWGDWSVNNZ-UHFFFAOYSA-L
XLogP3.86
TPSA85.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (CID 87511185) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is O=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The InChIKey is NIVZBWGDWSVNNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14N4S5.Mo.2O/c2*15-9(16)13(8-2-1-3-11-8)14(10(17)18)12-4-6-19-7-5-12;;;/h2*1-3,11H,4-7H2,(H,15,16)(H,17,18);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) has a molecular weight of 827.09 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is sourced from PubChem (CID 87511185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).