methylbenzene;bis(piperidine-1-carbodithioate);tin(4+)

C26H34N2S4Sn — CID 54725616

IUPACmethylbenzene;bis(piperidine-1-carbodithioate);tin(4+)
SMILESCc1cc[c-]cc1.Cc1cc[c-]cc1.S=C([S-])N1CCCCC1.S=C([S-])N1CCCCC1.[Sn+4]
InChIInChI=1S/2C7H7.2C6H11NS2.Sn/c2*1-7-5-3-2-4-6-7;2*8-6(9)7-4-2-1-3-5-7;/h2*3-6H,1H3;2*1-5H2,(H,8,9);/q2*-1;;;+4/p-2
InChIKeyQETIDTZEGFHXGX-UHFFFAOYSA-L
MW621.55 g/mol
LogP5.82
Rot. Bonds

About methylbenzene;bis(piperidine-1-carbodithioate);tin(4+)

methylbenzene;bis(piperidine-1-carbodithioate);tin(4+) (PubChem CID 54725616) has the molecular formula C26H34N2S4Sn and a molecular weight of 621.55 g/mol. Its IUPAC name is methylbenzene;bis(piperidine-1-carbodithioate);tin(4+).

Molecular Properties

Compound Namemethylbenzene;bis(piperidine-1-carbodithioate);tin(4+)
PubChem CID54725616
Molecular FormulaC26H34N2S4Sn
Molecular Weight621.55 g/mol
Exact Mass622.06
IUPAC Namemethylbenzene;bis(piperidine-1-carbodithioate);tin(4+)
SMILESCc1cc[c-]cc1.Cc1cc[c-]cc1.S=C([S-])N1CCCCC1.S=C([S-])N1CCCCC1.[Sn+4]
InChIInChI=1S/2C7H7.2C6H11NS2.Sn/c2*1-7-5-3-2-4-6-7;2*8-6(9)7-4-2-1-3-5-7;/h2*3-6H,1H3;2*1-5H2,(H,8,9);/q2*-1;;;+4/p-2
InChIKeyQETIDTZEGFHXGX-UHFFFAOYSA-L
XLogP5.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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pyrrolidine-1-carbodithioate;pyrrolidin-1-ium
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(4-chlorophenyl)-piperidin-1-ylmethanethione
CID 617434
N'-[N'-[(4-methylphenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513423
2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406
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CID 111026011
2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016

Frequently Asked Questions

What is the IUPAC name of methylbenzene;bis(piperidine-1-carbodithioate);tin(4+)?
The IUPAC name of methylbenzene;bis(piperidine-1-carbodithioate);tin(4+) (CID 54725616) is methylbenzene;bis(piperidine-1-carbodithioate);tin(4+).
What is the SMILES notation for methylbenzene;bis(piperidine-1-carbodithioate);tin(4+)?
The canonical SMILES for methylbenzene;bis(piperidine-1-carbodithioate);tin(4+) is Cc1cc[c-]cc1.Cc1cc[c-]cc1.S=C([S-])N1CCCCC1.S=C([S-])N1CCCCC1.[Sn+4].
What is the InChIKey of methylbenzene;bis(piperidine-1-carbodithioate);tin(4+)?
The InChIKey is QETIDTZEGFHXGX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7.2C6H11NS2.Sn/c2*1-7-5-3-2-4-6-7;2*8-6(9)7-4-2-1-3-5-7;/h2*3-6H,1H3;2*1-5H2,(H,8,9);/q2*-1;;;+4/p-2.
What are the key properties of methylbenzene;bis(piperidine-1-carbodithioate);tin(4+)?
methylbenzene;bis(piperidine-1-carbodithioate);tin(4+) has a molecular weight of 621.55 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylbenzene;bis(piperidine-1-carbodithioate);tin(4+) is sourced from PubChem (CID 54725616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).