2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine

C18H18N2S2 — CID 5251839

IUPAC2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine
SMILESCc1ccccc1/N=C1\SCCS\C1=N/c1ccccc1C
InChIInChI=1S/C18H18N2S2/c1-13-7-3-5-9-15(13)19-17-18(22-12-11-21-17)20-16-10-6-4-8-14(16)2/h3-10H,11-12H2,1-2H3/b19-17-,20-18-
InChIKeyXBDQSSCVHMJNJQ-CLFAGFIQSA-N
MW326.49 g/mol
LogP5.54
Rot. Bonds2

About 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine

2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine (PubChem CID 5251839) has the molecular formula C18H18N2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine
PubChem CID5251839
Molecular FormulaC18H18N2S2
Molecular Weight326.49 g/mol
Exact Mass326.09
IUPAC Name2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine
SMILESCc1ccccc1/N=C1\SCCS\C1=N/c1ccccc1C
InChIInChI=1S/C18H18N2S2/c1-13-7-3-5-9-15(13)19-17-18(22-12-11-21-17)20-16-10-6-4-8-14(16)2/h3-10H,11-12H2,1-2H3/b19-17-,20-18-
InChIKeyXBDQSSCVHMJNJQ-CLFAGFIQSA-N
XLogP5.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 317356
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CID 8006754
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CID 21678041
CID 21678041
CID 71363076
CID 71363076
CID 360444
CID 360444
CID 387509
CID 387509
CID 389273
CID 389273
CID 20751852
CID 20751852
CID 58426406
CID 58426406
CID 69127866
CID 69127866

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine (CID 5251839) is 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine is Cc1ccccc1/N=C1\SCCS\C1=N/c1ccccc1C.
What is the InChIKey of 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine?
The InChIKey is XBDQSSCVHMJNJQ-CLFAGFIQSA-N. The full InChI is InChI=1S/C18H18N2S2/c1-13-7-3-5-9-15(13)19-17-18(22-12-11-21-17)20-16-10-6-4-8-14(16)2/h3-10H,11-12H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine?
2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine has a molecular weight of 326.49 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2-methylphenyl)-1,4-dithiane-2,3-diimine is sourced from PubChem (CID 5251839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).