6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

C20H16F3N5S — CID 118095114

IUPAC6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
SMILESCCSc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F3N5S/c1-2-29-19-26-15-5-3-4-6-16(15)28(19)18-12-24-11-17(27-18)25-14-9-7-13(8-10-14)20(21,22)23/h3-12H,2H2,1H3,(H,25,27)
InChIKeyAKQZHGNXZKFNPW-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.69
Rot. Bonds5

About 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (PubChem CID 118095114) has the molecular formula C20H16F3N5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
PubChem CID118095114
Molecular FormulaC20H16F3N5S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
SMILESCCSc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F3N5S/c1-2-29-19-26-15-5-3-4-6-16(15)28(19)18-12-24-11-17(27-18)25-14-9-7-13(8-10-14)20(21,22)23/h3-12H,2H2,1H3,(H,25,27)
InChIKeyAKQZHGNXZKFNPW-UHFFFAOYSA-N
XLogP5.69
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The IUPAC name of 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (CID 118095114) is 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is CCSc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
The InChIKey is AKQZHGNXZKFNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5S/c1-2-29-19-26-15-5-3-4-6-16(15)28(19)18-12-24-11-17(27-18)25-14-9-7-13(8-10-14)20(21,22)23/h3-12H,2H2,1H3,(H,25,27).
What are the key properties of 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?
6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine has a molecular weight of 415.44 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 118095114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).