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

C20H28MoN10O2S8 — CID 87511253

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCNCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCNCC1
InChIInChI=1S/2C10H15N5S4.Mo.2O/c2*16-9(17)14(8-2-1-3-12-8)15(10(18)19)13-6-4-11-5-7-13;;;/h2*1-3,11-12H,4-7H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2
InChIKeyTWOQFBWFRVPXJV-UHFFFAOYSA-L
MW792.99 g/mol
LogP1.57
Rot. Bonds4

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

dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (PubChem CID 87511253) has the molecular formula C20H28MoN10O2S8 and a molecular weight of 792.99 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
PubChem CID87511253
Molecular FormulaC20H28MoN10O2S8
Molecular Weight792.99 g/mol
Exact Mass793.92
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCNCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCNCC1
InChIInChI=1S/2C10H15N5S4.Mo.2O/c2*16-9(17)14(8-2-1-3-12-8)15(10(18)19)13-6-4-11-5-7-13;;;/h2*1-3,11-12H,4-7H2,(H,16,17)(H,18,19);;;/q;;+2;;/p-2
InChIKeyTWOQFBWFRVPXJV-UHFFFAOYSA-L
XLogP1.57
TPSA109.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 51.57
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'}

Analyze dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) (CID 87511253) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-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)N1CCNCC1.S=C([S-])N(c1ccc[nH]1)N(C(=S)S)N1CCNCC1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)?
The InChIKey is TWOQFBWFRVPXJV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15N5S4.Mo.2O/c2*16-9(17)14(8-2-1-3-12-8)15(10(18)19)13-6-4-11-5-7-13;;;/h2*1-3,11-12H,4-7H2,(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-(1H-pyrrol-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) has a molecular weight of 792.99 g/mol, XLogP of 1.57, 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(piperazin-1-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate) is sourced from PubChem (CID 87511253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).