2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine

C21H24N2S2 — CID 20582762

IUPAC2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine
SMILESCc1cc(C)c(/N=C2\SCCS\C2=N/c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H24N2S2/c1-13-11-16(4)19(17(5)12-13)23-21-20(24-9-10-25-21)22-18-14(2)7-6-8-15(18)3/h6-8,11-12H,9-10H2,1-5H3/b22-20-,23-21-
InChIKeyWHHLIQUDEDSAAB-YEUCEMRASA-N
MW368.57 g/mol
LogP6.47
Rot. Bonds2

About 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine

2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine (PubChem CID 20582762) has the molecular formula C21H24N2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine.

Molecular Properties

Compound Name2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine
PubChem CID20582762
Molecular FormulaC21H24N2S2
Molecular Weight368.57 g/mol
Exact Mass368.14
IUPAC Name2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine
SMILESCc1cc(C)c(/N=C2\SCCS\C2=N/c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H24N2S2/c1-13-11-16(4)19(17(5)12-13)23-21-20(24-9-10-25-21)22-18-14(2)7-6-8-15(18)3/h6-8,11-12H,9-10H2,1-5H3/b22-20-,23-21-
InChIKeyWHHLIQUDEDSAAB-YEUCEMRASA-N
XLogP6.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 56.47
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

2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane
CID 158224425
3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine
CID 21028034
4-[(2,6-dimethylphenyl)diazenyl]-3,5-dimethylaniline
CID 102503895
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine
CID 22638444
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-dimethylpiperazine-2,3-diimine;nickel(3+)
CID 87959854
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-dimethylpiperazine-2,3-diimine;nickel(2+)
CID 158655224
2,2-dimethyl-N-(2,4,6-trimethylphenyl)-1,3-dihydroquinolin-4-imine
CID 139257919
1,8-dimethylnaphthalene;bis(1,3,6,8-tetramethylnaphthalene)
CID 159825938
4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine
CID 102141031
2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel
CID 87859087
1-N,2-N-bis(2-chloro-6-methylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,6-dimethylphenyl)-1,4-dimethyl-1,4-diazepane-2,3-diimine;2-N,3-N-bis(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine;carbanide;1,4-dimethyl-2-N,3-N-bis(2,4,6-trimethylphenyl)piperazine-2,3-diimine;pentakis(methyl 2-methylpropanoate);pentakis(nickel(2+));3-N-(2,4,6-triethylphenyl)-2-N-(2,4,6-trimethylphenyl)butane-2,3-diimine
CID 157410082

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine?
The IUPAC name of 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine (CID 20582762) is 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine.
What is the SMILES notation for 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine?
The canonical SMILES for 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine is Cc1cc(C)c(/N=C2\SCCS\C2=N/c2c(C)cccc2C)c(C)c1.
What is the InChIKey of 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine?
The InChIKey is WHHLIQUDEDSAAB-YEUCEMRASA-N. The full InChI is InChI=1S/C21H24N2S2/c1-13-11-16(4)19(17(5)12-13)23-21-20(24-9-10-25-21)22-18-14(2)7-6-8-15(18)3/h6-8,11-12H,9-10H2,1-5H3/b22-20-,23-21-.
What are the key properties of 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine?
2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine has a molecular weight of 368.57 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine is sourced from PubChem (CID 20582762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).