[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate

C24H33N3S9 — CID 54513679

IUPAC[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate
SMILESS=C(SSc1cc(SSC(=S)N2CCCCC2)cc(SSC(=S)N2CCCCC2)c1)N1CCCCC1
InChIInChI=1S/C24H33N3S9/c28-22(25-10-4-1-5-11-25)34-31-19-16-20(32-35-23(29)26-12-6-2-7-13-26)18-21(17-19)33-36-24(30)27-14-8-3-9-15-27/h16-18H,1-15H2
InChIKeyYKXCQIKHQLWKBE-UHFFFAOYSA-N
MW652.15 g/mol
LogP9.22
Rot. Bonds6

About [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate

[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate (PubChem CID 54513679) has the molecular formula C24H33N3S9 and a molecular weight of 652.15 g/mol. Its IUPAC name is [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate
PubChem CID54513679
Molecular FormulaC24H33N3S9
Molecular Weight652.15 g/mol
Exact Mass651.02
IUPAC Name[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate
SMILESS=C(SSc1cc(SSC(=S)N2CCCCC2)cc(SSC(=S)N2CCCCC2)c1)N1CCCCC1
InChIInChI=1S/C24H33N3S9/c28-22(25-10-4-1-5-11-25)34-31-19-16-20(32-35-23(29)26-12-6-2-7-13-26)18-21(17-19)33-36-24(30)27-14-8-3-9-15-27/h16-18H,1-15H2
InChIKeyYKXCQIKHQLWKBE-UHFFFAOYSA-N
XLogP9.22
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

carbamothioylsulfanyl pyrrolidine-1-carbodithioate
CID 10376943
[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate
CID 87611237
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
CID 140773790
CID 140773790
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838
(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate
CID 2781992
ethyl pyrrolidine-1-carbodithioate
CID 14287987
10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate
CID 54460594
2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
CID 122384090
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
cyanomethyl piperidine-1-carbodithioate
CID 14788666
(2-methylphenyl)methyl piperidine-1-carbodithioate
CID 150033727

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate?
The IUPAC name of [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate (CID 54513679) is [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate.
What is the SMILES notation for [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate?
The canonical SMILES for [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate is S=C(SSc1cc(SSC(=S)N2CCCCC2)cc(SSC(=S)N2CCCCC2)c1)N1CCCCC1.
What is the InChIKey of [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate?
The InChIKey is YKXCQIKHQLWKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3S9/c28-22(25-10-4-1-5-11-25)34-31-19-16-20(32-35-23(29)26-12-6-2-7-13-26)18-21(17-19)33-36-24(30)27-14-8-3-9-15-27/h16-18H,1-15H2.
What are the key properties of [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate?
[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate has a molecular weight of 652.15 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate is sourced from PubChem (CID 54513679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).