cerium(3+);tris(N,N-dibutylcarbamodithioate)

C27H54CeN3S6 — CID 141342374

IUPACcerium(3+);tris(N,N-dibutylcarbamodithioate)
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ce+3]
InChIInChI=1S/3C9H19NS2.Ce/c3*1-3-5-7-10(9(11)12)8-6-4-2;/h3*3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3
InChIKeyCKQLTDFJMJKSHL-UHFFFAOYSA-K
MW753.27 g/mol
LogP8.16
Rot. Bonds18

About cerium(3+);tris(N,N-dibutylcarbamodithioate)

cerium(3+);tris(N,N-dibutylcarbamodithioate) (PubChem CID 141342374) has the molecular formula C27H54CeN3S6 and a molecular weight of 753.27 g/mol. Its IUPAC name is cerium(3+);tris(N,N-dibutylcarbamodithioate).

Molecular Properties

Compound Namecerium(3+);tris(N,N-dibutylcarbamodithioate)
PubChem CID141342374
Molecular FormulaC27H54CeN3S6
Molecular Weight753.27 g/mol
Exact Mass752.17
IUPAC Namecerium(3+);tris(N,N-dibutylcarbamodithioate)
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ce+3]
InChIInChI=1S/3C9H19NS2.Ce/c3*1-3-5-7-10(9(11)12)8-6-4-2;/h3*3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3
InChIKeyCKQLTDFJMJKSHL-UHFFFAOYSA-K
XLogP8.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.27
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 156614044
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N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102
CID 22164562
CID 22164562
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
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hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
sodium N,N-dihexylcarbamodithioate
CID 23671974
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162
zinc;bis(dibutylcarbamothioylsulfanyl)lead;bis(N,N-dibutylcarbamodithioate)
CID 162392913

Frequently Asked Questions

What is the IUPAC name of cerium(3+);tris(N,N-dibutylcarbamodithioate)?
The IUPAC name of cerium(3+);tris(N,N-dibutylcarbamodithioate) (CID 141342374) is cerium(3+);tris(N,N-dibutylcarbamodithioate).
What is the SMILES notation for cerium(3+);tris(N,N-dibutylcarbamodithioate)?
The canonical SMILES for cerium(3+);tris(N,N-dibutylcarbamodithioate) is CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ce+3].
What is the InChIKey of cerium(3+);tris(N,N-dibutylcarbamodithioate)?
The InChIKey is CKQLTDFJMJKSHL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H19NS2.Ce/c3*1-3-5-7-10(9(11)12)8-6-4-2;/h3*3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of cerium(3+);tris(N,N-dibutylcarbamodithioate)?
cerium(3+);tris(N,N-dibutylcarbamodithioate) has a molecular weight of 753.27 g/mol, XLogP of 8.16, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris(N,N-dibutylcarbamodithioate) is sourced from PubChem (CID 141342374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).