dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)

C18H34MoN12O2S8 — CID 87511658

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)
SMILESO=[Mo+2]=O.S=C(S)N(N1CCNCC1)N(C(=S)[S-])N1CCCN1.S=C(S)N(N1CCNCC1)N(C(=S)[S-])N1CCCN1
InChIInChI=1S/2C9H18N6S4.Mo.2O/c2*16-8(17)14(12-6-3-10-4-7-12)15(9(18)19)13-5-1-2-11-13;;;/h2*10-11H,1-7H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2
InChIKeyQRKGMJIMYDFMJS-UHFFFAOYSA-L
MW803.03 g/mol
LogP-1.25
Rot. Bonds4

About dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)

dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate) (PubChem CID 87511658) has the molecular formula C18H34MoN12O2S8 and a molecular weight of 803.03 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)
PubChem CID87511658
Molecular FormulaC18H34MoN12O2S8
Molecular Weight803.03 g/mol
Exact Mass803.97
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)
SMILESO=[Mo+2]=O.S=C(S)N(N1CCNCC1)N(C(=S)[S-])N1CCCN1.S=C(S)N(N1CCNCC1)N(C(=S)[S-])N1CCCN1
InChIInChI=1S/2C9H18N6S4.Mo.2O/c2*16-8(17)14(12-6-3-10-4-7-12)15(9(18)19)13-5-1-2-11-13;;;/h2*10-11H,1-7H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2
InChIKeyQRKGMJIMYDFMJS-UHFFFAOYSA-L
XLogP-1.25
TPSA108.18 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.03
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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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Related Compounds

mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)
CID 88526149
cadmium(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)
CID 88526228
[dithiocarboxy(piperazin-1-yl)amino]-(pyrazine-2-carbonyl)carbamodithioic acid
CID 87511826
sodium piperazine-1-carbodithioate
CID 23689359
sodium;pyrrolidine;sulfanylmethanethioate
CID 23678688
sodium;1-methylpiperazine;carbamodithioate
CID 23667321
sodium;piperidine;sulfanylmethanethioate
CID 23702068
piperazine-1-carbothioic S-acid
CID 22219896
pyrazolidine-1-carbothioamide
CID 15745300
carbamodithioic acid;1,4-diazepane
CID 160784394
N-propan-2-ylpiperazine-1-carbothioamide
CID 57357186
N,N'-bis(2-piperazin-1-ylethyl)ethanedithioamide
CID 3034507

Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate) (CID 87511658) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate) is O=[Mo+2]=O.S=C(S)N(N1CCNCC1)N(C(=S)[S-])N1CCCN1.S=C(S)N(N1CCNCC1)N(C(=S)[S-])N1CCCN1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)?
The InChIKey is QRKGMJIMYDFMJS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H18N6S4.Mo.2O/c2*16-8(17)14(12-6-3-10-4-7-12)15(9(18)19)13-5-1-2-11-13;;;/h2*10-11H,1-7H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate) has a molecular weight of 803.03 g/mol, XLogP of -1.25, 4 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-pyrazolidin-1-ylcarbamodithioate) is sourced from PubChem (CID 87511658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).