bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate

C6H16MoN6S13 — CID 172856917

IUPACbis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate
SMILESNC(=S)S.NC(=S)S.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].S.[Mo+4]
InChIInChI=1S/6CH3NS2.Mo.H2S/c6*2-1(3)4;;/h6*(H3,2,3,4);;1H2/q;;;;;;+4;/p-4
InChIKeyYVFVCBLPHSZOFJ-UHFFFAOYSA-J
MW685.05 g/mol
LogP-0.46
Rot. Bonds

About bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate

bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate (PubChem CID 172856917) has the molecular formula C6H16MoN6S13 and a molecular weight of 685.05 g/mol. Its IUPAC name is bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate.

Molecular Properties

Compound Namebis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate
PubChem CID172856917
Molecular FormulaC6H16MoN6S13
Molecular Weight685.05 g/mol
Exact Mass685.69
IUPAC Namebis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate
SMILESNC(=S)S.NC(=S)S.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].S.[Mo+4]
InChIInChI=1S/6CH3NS2.Mo.H2S/c6*2-1(3)4;;/h6*(H3,2,3,4);;1H2/q;;;;;;+4;/p-4
InChIKeyYVFVCBLPHSZOFJ-UHFFFAOYSA-J
XLogP-0.46
TPSA156.12 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 5-0.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

bis(molybdenum(4+)) dicarbamodithioate
CID 158550318
bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)
CID 170850378
gold(1+) carbamodithioate
CID 118378800
molybdenum carbamodithioate
CID 141150740
sodium;carbamodithioic acid;hydride
CID 173103786
magnesium dicarbamodithioate
CID 23080754
molybdenum;zinc;carbamodithioate
CID 174974213
carbamodithioic acid;carbonotrithioic acid
CID 88693688
carbamodithioic acid;indigane
CID 174684923
carbamodithioic acid;cobalt
CID 162211003
arsane;carbamodithioic acid
CID 174247077
CID 157375712
CID 157375712

Frequently Asked Questions

What is the IUPAC name of bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate?
The IUPAC name of bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate (CID 172856917) is bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate.
What is the SMILES notation for bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate?
The canonical SMILES for bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate is NC(=S)S.NC(=S)S.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].S.[Mo+4].
What is the InChIKey of bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate?
The InChIKey is YVFVCBLPHSZOFJ-UHFFFAOYSA-J. The full InChI is InChI=1S/6CH3NS2.Mo.H2S/c6*2-1(3)4;;/h6*(H3,2,3,4);;1H2/q;;;;;;+4;/p-4.
What are the key properties of bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate?
bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate has a molecular weight of 685.05 g/mol, XLogP of -0.46, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate is sourced from PubChem (CID 172856917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).