2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine

C22H20F6N2S2 — CID 20751852

IUPAC2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine
SMILESCc1cc(C)c(/N=C2\SCCS\C2=N/c2c(C)cc(C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2S2/c1-11-7-13(3)17(15(9-11)21(23,24)25)29-19-20(32-6-5-31-19)30-18-14(4)8-12(2)10-16(18)22(26,27)28/h7-10H,5-6H2,1-4H3/b29-19-,30-20-
InChIKeyNCVYTZZOGOWBIU-NAZWXXJZSA-N
MW490.54 g/mol
LogP8.20
Rot. Bonds2

About 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine

2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine (PubChem CID 20751852) has the molecular formula C22H20F6N2S2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine
PubChem CID20751852
Molecular FormulaC22H20F6N2S2
Molecular Weight490.54 g/mol
Exact Mass490.10
IUPAC Name2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine
SMILESCc1cc(C)c(/N=C2\SCCS\C2=N/c2c(C)cc(C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2S2/c1-11-7-13(3)17(15(9-11)21(23,24)25)29-19-20(32-6-5-31-19)30-18-14(4)8-12(2)10-16(18)22(26,27)28/h7-10H,5-6H2,1-4H3/b29-19-,30-20-
InChIKeyNCVYTZZOGOWBIU-NAZWXXJZSA-N
XLogP8.20
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine (CID 20751852) is 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine is Cc1cc(C)c(/N=C2\SCCS\C2=N/c2c(C)cc(C)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine?
The InChIKey is NCVYTZZOGOWBIU-NAZWXXJZSA-N. The full InChI is InChI=1S/C22H20F6N2S2/c1-11-7-13(3)17(15(9-11)21(23,24)25)29-19-20(32-6-5-31-19)30-18-14(4)8-12(2)10-16(18)22(26,27)28/h7-10H,5-6H2,1-4H3/b29-19-,30-20-.
What are the key properties of 2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine?
2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine has a molecular weight of 490.54 g/mol, XLogP of 8.20, 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[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine is sourced from PubChem (CID 20751852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).