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

C20H18MoN8O2S8 — CID 87511121

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1
InChIInChI=1S/2C10H10N4S4.Mo.2O/c2*15-9(16)13(7-3-1-5-11-7)14(10(17)18)8-4-2-6-12-8;;;/h2*1-6,11-12H,(H,15,16)(H,17,18);;;/q;;+2;;/p-2
InChIKeyRYNKUOBPAFGPKH-UHFFFAOYSA-L
MW754.89 g/mol
LogP4.99
Rot. Bonds4

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

dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (PubChem CID 87511121) has the molecular formula C20H18MoN8O2S8 and a molecular weight of 754.89 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
PubChem CID87511121
Molecular FormulaC20H18MoN8O2S8
Molecular Weight754.89 g/mol
Exact Mass755.84
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1
InChIInChI=1S/2C10H10N4S4.Mo.2O/c2*15-9(16)13(7-3-1-5-11-7)14(10(17)18)8-4-2-6-12-8;;;/h2*1-6,11-12H,(H,15,16)(H,17,18);;;/q;;+2;;/p-2
InChIKeyRYNKUOBPAFGPKH-UHFFFAOYSA-L
XLogP4.99
TPSA110.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.89
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (CID 87511121) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is O=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The InChIKey is RYNKUOBPAFGPKH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H10N4S4.Mo.2O/c2*15-9(16)13(7-3-1-5-11-7)14(10(17)18)8-4-2-6-12-8;;;/h2*1-6,11-12H,(H,15,16)(H,17,18);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) has a molecular weight of 754.89 g/mol, XLogP of 4.99, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is sourced from PubChem (CID 87511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).