2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane

C19H18Br4N2S2 — CID 158224425

IUPAC2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane
SMILESC.Cc1cc(Br)c(/N=C2\SCCS\C2=N/c2c(Br)cc(C)cc2Br)c(Br)c1
InChIInChI=1S/C18H14Br4N2S2.CH4/c1-9-5-11(19)15(12(20)6-9)23-17-18(26-4-3-25-17)24-16-13(21)7-10(2)8-14(16)22;/h5-8H,3-4H2,1-2H3;1H4/b23-17-,24-18-;
InChIKeyGDPZUHOTMQQNLV-MGDDWPMISA-N
MW658.12 g/mol
LogP9.23
Rot. Bonds2

About 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane

2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane (PubChem CID 158224425) has the molecular formula C19H18Br4N2S2 and a molecular weight of 658.12 g/mol. Its IUPAC name is 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane.

Molecular Properties

Compound Name2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane
PubChem CID158224425
Molecular FormulaC19H18Br4N2S2
Molecular Weight658.12 g/mol
Exact Mass653.76
IUPAC Name2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane
SMILESC.Cc1cc(Br)c(/N=C2\SCCS\C2=N/c2c(Br)cc(C)cc2Br)c(Br)c1
InChIInChI=1S/C18H14Br4N2S2.CH4/c1-9-5-11(19)15(12(20)6-9)23-17-18(26-4-3-25-17)24-16-13(21)7-10(2)8-14(16)22;/h5-8H,3-4H2,1-2H3;1H4/b23-17-,24-18-;
InChIKeyGDPZUHOTMQQNLV-MGDDWPMISA-N
XLogP9.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.12
LogP ≤ 59.23
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

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
2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine
CID 20582762
1,3-dibromo-2-isocyanato-5-methylbenzene
CID 63109836
(2,6-dibromo-4-methylphenyl)-pyrrolidin-1-yldiazene
CID 121221217
2-bromo-4,6-dimethylbenzenethiol
CID 50998034
2-(2-bromo-4,6-dimethylphenyl)propan-2-amine
CID 84801577
3-(2,6-dibromo-4-methylphenyl)-4,5-dimethyl-2H-1,3-thiazole
CID 71295030
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
N-(2,6-dibromo-4-methylphenyl)thian-4-amine
CID 43511376
1,3-bis(2-bromo-4,6-dimethylphenyl)imidazolidine
CID 90442491
7-bromo-5-methyl-2,3-dihydro-1H-indole
CID 16789330
7-bromo-5-methyl-2,3-dihydroinden-1-one
CID 71021865

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane?
The IUPAC name of 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane (CID 158224425) is 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane.
What is the SMILES notation for 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane?
The canonical SMILES for 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane is C.Cc1cc(Br)c(/N=C2\SCCS\C2=N/c2c(Br)cc(C)cc2Br)c(Br)c1.
What is the InChIKey of 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane?
The InChIKey is GDPZUHOTMQQNLV-MGDDWPMISA-N. The full InChI is InChI=1S/C18H14Br4N2S2.CH4/c1-9-5-11(19)15(12(20)6-9)23-17-18(26-4-3-25-17)24-16-13(21)7-10(2)8-14(16)22;/h5-8H,3-4H2,1-2H3;1H4/b23-17-,24-18-;.
What are the key properties of 2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane?
2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane has a molecular weight of 658.12 g/mol, XLogP of 9.23, 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-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane is sourced from PubChem (CID 158224425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).