dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)

C20H12MoN10O6S8 — CID 87511361

About dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)

dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate) (PubChem CID 87511361) has the molecular formula C20H12MoN10O6S8 and a molecular weight of 840.86 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate).

Molecular Properties

• Compound Name: dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)
• PubChem CID: 87511361
• Molecular Formula: C20H12MoN10O6S8
• Molecular Weight: 840.86 g/mol
• Exact Mass: 841.78
• IUPAC Name: dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)
• SMILES: O=C(c1cnccn1)N(C(=S)S)N(C(=S)[S-])c1ncco1.O=C(c1cnccn1)N(C(=S)S)N(C(=S)[S-])c1ncco1.O=[Mo+2]=O
• InChI: InChI=1S/2C10H7N5O2S4.Mo.2O/c2*16-7(6-5-11-1-2-12-6)14(9(18)19)15(10(20)21)8-13-3-4-17-8;;;/h2*1-5H,(H,18,19)(H,20,21);;;/q;;+2;;/p-2
• InChIKey: RVEPIVKTAOLLDK-UHFFFAOYSA-L
• XLogP: 2.51
• TPSA: 184.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.86
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)?

The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate) (CID 87511361) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate).

What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)?

The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate) is O=C(c1cnccn1)N(C(=S)S)N(C(=S)[S-])c1ncco1.O=C(c1cnccn1)N(C(=S)S)N(C(=S)[S-])c1ncco1.O=[Mo+2]=O.

What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)?

The InChIKey is RVEPIVKTAOLLDK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H7N5O2S4.Mo.2O/c2*16-7(6-5-11-1-2-12-6)14(9(18)19)15(10(20)21)8-13-3-4-17-8;;;/h2*1-5H,(H,18,19)(H,20,21);;;/q;;+2;;/p-2.

What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate)?

dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate) has a molecular weight of 840.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazine-2-carbonyl)amino]-N-(1,3-oxazol-2-yl)carbamodithioate) is sourced from PubChem (CID 87511361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).