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

C22H30MoN8O2S8 — CID 87511514

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCCC1
InChIInChI=1S/2C11H16N4S4.Mo.2O/c2*16-10(17)14(9-5-4-6-12-9)15(11(18)19)13-7-2-1-3-8-13;;;/h2*4-6,12H,1-3,7-8H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2
InChIKeySLRXMSIDNHJZNI-UHFFFAOYSA-L
MW791.01 g/mol
LogP4.73
Rot. Bonds4

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

dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (PubChem CID 87511514) has the molecular formula C22H30MoN8O2S8 and a molecular weight of 791.01 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
PubChem CID87511514
Molecular FormulaC22H30MoN8O2S8
Molecular Weight791.01 g/mol
Exact Mass791.93
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCCC1
InChIInChI=1S/2C11H16N4S4.Mo.2O/c2*16-10(17)14(9-5-4-6-12-9)15(11(18)19)13-7-2-1-3-8-13;;;/h2*4-6,12H,1-3,7-8H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2
InChIKeySLRXMSIDNHJZNI-UHFFFAOYSA-L
XLogP4.73
TPSA85.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500791.01
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (CID 87511514) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is O=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCCC1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The InChIKey is SLRXMSIDNHJZNI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16N4S4.Mo.2O/c2*16-10(17)14(9-5-4-6-12-9)15(11(18)19)13-7-2-1-3-8-13;;;/h2*4-6,12H,1-3,7-8H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) has a molecular weight of 791.01 g/mol, XLogP of 4.73, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is sourced from PubChem (CID 87511514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).