N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide

C28H50N4S2 — CID 5028247

IUPACN,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide
SMILESS=C(NCN(C1CCCCC1)C1CCCCC1)C(=S)NCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H50N4S2/c33-27(29-21-31(23-13-5-1-6-14-23)24-15-7-2-8-16-24)28(34)30-22-32(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2,(H,29,33)(H,30,34)
InChIKeyXMCHMIHDRDZLLZ-UHFFFAOYSA-N
MW506.87 g/mol
LogP6.67
Rot. Bonds8

About N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide

N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide (PubChem CID 5028247) has the molecular formula C28H50N4S2 and a molecular weight of 506.87 g/mol. Its IUPAC name is N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide.

Molecular Properties

Compound NameN,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide
PubChem CID5028247
Molecular FormulaC28H50N4S2
Molecular Weight506.87 g/mol
Exact Mass506.35
IUPAC NameN,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide
SMILESS=C(NCN(C1CCCCC1)C1CCCCC1)C(=S)NCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H50N4S2/c33-27(29-21-31(23-13-5-1-6-14-23)24-15-7-2-8-16-24)28(34)30-22-32(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2,(H,29,33)(H,30,34)
InChIKeyXMCHMIHDRDZLLZ-UHFFFAOYSA-N
XLogP6.67
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide?
The IUPAC name of N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide (CID 5028247) is N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide.
What is the SMILES notation for N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide?
The canonical SMILES for N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide is S=C(NCN(C1CCCCC1)C1CCCCC1)C(=S)NCN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide?
The InChIKey is XMCHMIHDRDZLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4S2/c33-27(29-21-31(23-13-5-1-6-14-23)24-15-7-2-8-16-24)28(34)30-22-32(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2,(H,29,33)(H,30,34).
What are the key properties of N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide?
N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide has a molecular weight of 506.87 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide is sourced from PubChem (CID 5028247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).