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

C18H24MoN10O2S8 — CID 87512123

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCN1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCN1
InChIInChI=1S/2C9H13N5S4.Mo.2O/c2*15-8(16)13(7-3-1-4-10-7)14(9(17)18)12-6-2-5-11-12;;;/h2*1,3-4,10-11H,2,5-6H2,(H,15,16)(H,17,18);;;/q;;+2;;/p-2
InChIKeyGNXUAIHAROQZQW-UHFFFAOYSA-L
MW764.93 g/mol
LogP2.18
Rot. Bonds4

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

dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (PubChem CID 87512123) has the molecular formula C18H24MoN10O2S8 and a molecular weight of 764.93 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
PubChem CID87512123
Molecular FormulaC18H24MoN10O2S8
Molecular Weight764.93 g/mol
Exact Mass765.89
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCN1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCN1
InChIInChI=1S/2C9H13N5S4.Mo.2O/c2*15-8(16)13(7-3-1-4-10-7)14(9(17)18)12-6-2-5-11-12;;;/h2*1,3-4,10-11H,2,5-6H2,(H,15,16)(H,17,18);;;/q;;+2;;/p-2
InChIKeyGNXUAIHAROQZQW-UHFFFAOYSA-L
XLogP2.18
TPSA109.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 52.18
H-Bond Donors ≤ 56
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(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (CID 87512123) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-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)N1CCCN1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCCN1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The InChIKey is GNXUAIHAROQZQW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13N5S4.Mo.2O/c2*15-8(16)13(7-3-1-4-10-7)14(9(17)18)12-6-2-5-11-12;;;/h2*1,3-4,10-11H,2,5-6H2,(H,15,16)(H,17,18);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) has a molecular weight of 764.93 g/mol, XLogP of 2.18, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is sourced from PubChem (CID 87512123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).