bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)

C12H10MoN12O2S8 — CID 87511248

IUPACbis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)
SMILESO=[Mo+2]=O.[N-]=[N+]=NNC(=S)SN(C(=S)[S-])c1ccc[nH]1.[N-]=[N+]=NNC(=S)SN(C(=S)[S-])c1ccc[nH]1
InChIInChI=1S/2C6H6N6S4.Mo.2O/c2*7-10-11-9-5(13)16-12(6(14)15)4-2-1-3-8-4;;;/h2*1-3,8H,(H,9,13)(H,14,15);;;/q;;+2;;/p-2
InChIKeyKBPQKADFTXDDDS-UHFFFAOYSA-L
MW706.77 g/mol
LogP4.56
Rot. Bonds4

About bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)

bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+) (PubChem CID 87511248) has the molecular formula C12H10MoN12O2S8 and a molecular weight of 706.77 g/mol. Its IUPAC name is bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+).

Molecular Properties

Compound Namebis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)
PubChem CID87511248
Molecular FormulaC12H10MoN12O2S8
Molecular Weight706.77 g/mol
Exact Mass707.79
IUPAC Namebis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)
SMILESO=[Mo+2]=O.[N-]=[N+]=NNC(=S)SN(C(=S)[S-])c1ccc[nH]1.[N-]=[N+]=NNC(=S)SN(C(=S)[S-])c1ccc[nH]1
InChIInChI=1S/2C6H6N6S4.Mo.2O/c2*7-10-11-9-5(13)16-12(6(14)15)4-2-1-3-8-4;;;/h2*1-3,8H,(H,9,13)(H,14,15);;;/q;;+2;;/p-2
InChIKeyKBPQKADFTXDDDS-UHFFFAOYSA-L
XLogP4.56
TPSA193.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Di-(pyrrolyl) amine
CID 68544991
Azodipyrrole
CID 136053758
N-ethenyl-N-[ethenyl(1H-pyrrol-2-yl)amino]oxy-1H-pyrrol-2-amine
CID 19695145
dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
CID 87511253
dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
CID 87511514
dioxomolybdenum(2+);bis(N-[dithiocarboxy(pyrazolidin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
CID 87512123
[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
CID 87512124
dioxomolybdenum(2+);bis(N-(1H-pyrrol-2-yl)carbamodithioate)
CID 87669142
methyl-(1H-pyrrol-2-yldiazenyl)-(1H-pyrrol-2-ylimino)azanium
CID 137132070
1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate
CID 141212137
dithiocarboxy(pyrazolidin-1-yl)azanide;dithiocarboxy(1H-pyrrol-2-yl)azanide;oxomolybdenum(4+);sulfanide
CID 143729035
bis(1H-pyrrol-2-yl)azanium
CID 163746380

Frequently Asked Questions

What is the IUPAC name of bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)?
The IUPAC name of bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+) (CID 87511248) is bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+).
What is the SMILES notation for bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)?
The canonical SMILES for bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+) is O=[Mo+2]=O.[N-]=[N+]=NNC(=S)SN(C(=S)[S-])c1ccc[nH]1.[N-]=[N+]=NNC(=S)SN(C(=S)[S-])c1ccc[nH]1.
What is the InChIKey of bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)?
The InChIKey is KBPQKADFTXDDDS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6N6S4.Mo.2O/c2*7-10-11-9-5(13)16-12(6(14)15)4-2-1-3-8-4;;;/h2*1-3,8H,(H,9,13)(H,14,15);;;/q;;+2;;/p-2.
What are the key properties of bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+)?
bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+) has a molecular weight of 706.77 g/mol, XLogP of 4.56, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(azidocarbamothioylsulfanyl)-N-(1H-pyrrol-2-yl)carbamodithioate);dioxomolybdenum(2+) is sourced from PubChem (CID 87511248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).