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'}

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