tetrakis(N-hexylcarbamodithioate);molybdenum(4+)

C28H56MoN4S8 — CID 157134437

IUPACtetrakis(N-hexylcarbamodithioate);molybdenum(4+)
SMILESCCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].[Mo+4]
InChIInChI=1S/4C7H15NS2.Mo/c4*1-2-3-4-5-6-8-7(9)10;/h4*2-6H2,1H3,(H2,8,9,10);/q;;;;+4/p-4
InChIKeyAJLNDRUUHIDRCZ-UHFFFAOYSA-J
MW801.26 g/mol
LogP7.95
Rot. Bonds20

About tetrakis(N-hexylcarbamodithioate);molybdenum(4+)

tetrakis(N-hexylcarbamodithioate);molybdenum(4+) (PubChem CID 157134437) has the molecular formula C28H56MoN4S8 and a molecular weight of 801.26 g/mol. Its IUPAC name is tetrakis(N-hexylcarbamodithioate);molybdenum(4+).

Molecular Properties

Compound Nametetrakis(N-hexylcarbamodithioate);molybdenum(4+)
PubChem CID157134437
Molecular FormulaC28H56MoN4S8
Molecular Weight801.26 g/mol
Exact Mass802.13
IUPAC Nametetrakis(N-hexylcarbamodithioate);molybdenum(4+)
SMILESCCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].[Mo+4]
InChIInChI=1S/4C7H15NS2.Mo/c4*1-2-3-4-5-6-8-7(9)10;/h4*2-6H2,1H3,(H2,8,9,10);/q;;;;+4/p-4
InChIKeyAJLNDRUUHIDRCZ-UHFFFAOYSA-J
XLogP7.95
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.26
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

zinc N-[6-(sulfidocarbothioylamino)hexyl]carbamodithioate
CID 15651749
N,N'-didodecylheptanedithioamide
CID 23451988
1-butyl-3-heptylthiourea
CID 19650868
zinc N-[3-(sulfidocarbothioylamino)propyl]carbamodithioate
CID 12898683
N-butylheptanethioamide
CID 88529052
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-dodecyl-3-methylthiourea
CID 5151745
octylcarbamothioylazanium bromide
CID 172750570
O-methyl N-octadecylcarbamothioate
CID 3568843
sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)
CID 173191465
zinc bis(N-(6-methylheptyl)carbamodithioate)
CID 141144975
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158

Frequently Asked Questions

What is the IUPAC name of tetrakis(N-hexylcarbamodithioate);molybdenum(4+)?
The IUPAC name of tetrakis(N-hexylcarbamodithioate);molybdenum(4+) (CID 157134437) is tetrakis(N-hexylcarbamodithioate);molybdenum(4+).
What is the SMILES notation for tetrakis(N-hexylcarbamodithioate);molybdenum(4+)?
The canonical SMILES for tetrakis(N-hexylcarbamodithioate);molybdenum(4+) is CCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].CCCCCCNC(=S)[S-].[Mo+4].
What is the InChIKey of tetrakis(N-hexylcarbamodithioate);molybdenum(4+)?
The InChIKey is AJLNDRUUHIDRCZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H15NS2.Mo/c4*1-2-3-4-5-6-8-7(9)10;/h4*2-6H2,1H3,(H2,8,9,10);/q;;;;+4/p-4.
What are the key properties of tetrakis(N-hexylcarbamodithioate);molybdenum(4+)?
tetrakis(N-hexylcarbamodithioate);molybdenum(4+) has a molecular weight of 801.26 g/mol, XLogP of 7.95, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-hexylcarbamodithioate);molybdenum(4+) is sourced from PubChem (CID 157134437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).