dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate)

C18H14MoN8O2S10 — CID 87512922

About dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate)

dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate) (PubChem CID 87512922) has the molecular formula C18H14MoN8O2S10 and a molecular weight of 790.97 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate).

Molecular Properties

• Compound Name: dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate)
• PubChem CID: 87512922
• Molecular Formula: C18H14MoN8O2S10
• Molecular Weight: 790.97 g/mol
• Exact Mass: 791.75
• IUPAC Name: dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate)
• SMILES: O=[Mo+2]=O.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])c1nccs1.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])c1nccs1
• InChI: InChI=1S/2C9H8N4S5.Mo.2O/c2*14-8(15)12(6-2-1-3-10-6)13(9(16)17)7-11-4-5-18-7;;;/h2*1-5,10H,(H,14,15)(H,16,17);;;/q;;+2;;/p-2
• InChIKey: HIQMKHAHDLOIDE-UHFFFAOYSA-L
• XLogP: 5.25
• TPSA: 104.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate)?

The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate) (CID 87512922) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate).

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

The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate) is O=[Mo+2]=O.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])c1nccs1.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])c1nccs1.

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

The InChIKey is HIQMKHAHDLOIDE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8N4S5.Mo.2O/c2*14-8(15)12(6-2-1-3-10-6)13(9(16)17)7-11-4-5-18-7;;;/h2*1-5,10H,(H,14,15)(H,16,17);;;/q;;+2;;/p-2.

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

dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate) has a molecular weight of 790.97 g/mol, XLogP of 5.25, 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(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate) is sourced from PubChem (CID 87512922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).