2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine

C24H22N2S2 — CID 22638444

IUPAC2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine
SMILESCc1cccc(C)c1/N=c1\sc2ccccc2s\c1=N/c1c(C)cccc1C
InChIInChI=1S/C24H22N2S2/c1-15-9-7-10-16(2)21(15)25-23-24(26-22-17(3)11-8-12-18(22)4)28-20-14-6-5-13-19(20)27-23/h5-14H,1-4H3/b25-23-,26-24-
InChIKeyBDRQOWBHODGXOA-YPAXQUSRSA-N
MW402.59 g/mol
LogP6.66
Rot. Bonds2

About 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine

2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine (PubChem CID 22638444) has the molecular formula C24H22N2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine
PubChem CID22638444
Molecular FormulaC24H22N2S2
Molecular Weight402.59 g/mol
Exact Mass402.12
IUPAC Name2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine
SMILESCc1cccc(C)c1/N=c1\sc2ccccc2s\c1=N/c1c(C)cccc1C
InChIInChI=1S/C24H22N2S2/c1-15-9-7-10-16(2)21(15)25-23-24(26-22-17(3)11-8-12-18(22)4)28-20-14-6-5-13-19(20)27-23/h5-14H,1-4H3/b25-23-,26-24-
InChIKeyBDRQOWBHODGXOA-YPAXQUSRSA-N
XLogP6.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine (CID 22638444) is 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine is Cc1cccc(C)c1/N=c1\sc2ccccc2s\c1=N/c1c(C)cccc1C.
What is the InChIKey of 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine?
The InChIKey is BDRQOWBHODGXOA-YPAXQUSRSA-N. The full InChI is InChI=1S/C24H22N2S2/c1-15-9-7-10-16(2)21(15)25-23-24(26-22-17(3)11-8-12-18(22)4)28-20-14-6-5-13-19(20)27-23/h5-14H,1-4H3/b25-23-,26-24-.
What are the key properties of 2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine?
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine has a molecular weight of 402.59 g/mol, XLogP of 6.66, 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(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine is sourced from PubChem (CID 22638444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).