bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)

C28H54F6N4S4 — CID 162213543

IUPACbis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)
SMILESCC1CC(N)CC(C(F)(F)F)S1.CC1CC(N)CC(C(F)(F)F)S1.CC1CC(N)CC(C)S1.CC1CC(N)CC(C)S1
InChIInChI=1S/2C7H12F3NS.2C7H15NS/c2*1-4-2-5(11)3-6(12-4)7(8,9)10;2*1-5-3-7(8)4-6(2)9-5/h2*4-6H,2-3,11H2,1H3;2*5-7H,3-4,8H2,1-2H3
InChIKeyZTEDQYAOZOJTPU-UHFFFAOYSA-N
MW689.02 g/mol
LogP7.56
Rot. Bonds

About bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)

bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine) (PubChem CID 162213543) has the molecular formula C28H54F6N4S4 and a molecular weight of 689.02 g/mol. Its IUPAC name is bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine).

Molecular Properties

Compound Namebis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)
PubChem CID162213543
Molecular FormulaC28H54F6N4S4
Molecular Weight689.02 g/mol
Exact Mass688.31
IUPAC Namebis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)
SMILESCC1CC(N)CC(C(F)(F)F)S1.CC1CC(N)CC(C(F)(F)F)S1.CC1CC(N)CC(C)S1.CC1CC(N)CC(C)S1
InChIInChI=1S/2C7H12F3NS.2C7H15NS/c2*1-4-2-5(11)3-6(12-4)7(8,9)10;2*1-5-3-7(8)4-6(2)9-5/h2*4-6H,2-3,11H2,1H3;2*5-7H,3-4,8H2,1-2H3
InChIKeyZTEDQYAOZOJTPU-UHFFFAOYSA-N
XLogP7.56
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.02
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)?
The IUPAC name of bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine) (CID 162213543) is bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine).
What is the SMILES notation for bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)?
The canonical SMILES for bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine) is CC1CC(N)CC(C(F)(F)F)S1.CC1CC(N)CC(C(F)(F)F)S1.CC1CC(N)CC(C)S1.CC1CC(N)CC(C)S1.
What is the InChIKey of bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)?
The InChIKey is ZTEDQYAOZOJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12F3NS.2C7H15NS/c2*1-4-2-5(11)3-6(12-4)7(8,9)10;2*1-5-3-7(8)4-6(2)9-5/h2*4-6H,2-3,11H2,1H3;2*5-7H,3-4,8H2,1-2H3.
What are the key properties of bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)?
bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine) has a molecular weight of 689.02 g/mol, XLogP of 7.56, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine) is sourced from PubChem (CID 162213543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).