3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine

C24H20FN3S — CID 164526552

IUPAC3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine
SMILESCCC(C)Cc1ccc(C#Cc2ccc(-c3ncc(N=C=S)nc3F)cc2)cc1
InChIInChI=1S/C24H20FN3S/c1-3-17(2)14-20-8-6-18(7-9-20)4-5-19-10-12-21(13-11-19)23-24(25)28-22(15-26-23)27-16-29/h6-13,15,17H,3,14H2,1-2H3
InChIKeyBEKDWATXRGFQBU-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.01
Rot. Bonds5

About 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine

3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine (PubChem CID 164526552) has the molecular formula C24H20FN3S and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine.

Molecular Properties

Compound Name3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine
PubChem CID164526552
Molecular FormulaC24H20FN3S
Molecular Weight401.51 g/mol
Exact Mass401.14
IUPAC Name3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine
SMILESCCC(C)Cc1ccc(C#Cc2ccc(-c3ncc(N=C=S)nc3F)cc2)cc1
InChIInChI=1S/C24H20FN3S/c1-3-17(2)14-20-8-6-18(7-9-20)4-5-19-10-12-21(13-11-19)23-24(25)28-22(15-26-23)27-16-29/h6-13,15,17H,3,14H2,1-2H3
InChIKeyBEKDWATXRGFQBU-UHFFFAOYSA-N
XLogP6.01
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine?
The IUPAC name of 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine (CID 164526552) is 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine.
What is the SMILES notation for 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine?
The canonical SMILES for 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine is CCC(C)Cc1ccc(C#Cc2ccc(-c3ncc(N=C=S)nc3F)cc2)cc1.
What is the InChIKey of 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine?
The InChIKey is BEKDWATXRGFQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3S/c1-3-17(2)14-20-8-6-18(7-9-20)4-5-19-10-12-21(13-11-19)23-24(25)28-22(15-26-23)27-16-29/h6-13,15,17H,3,14H2,1-2H3.
What are the key properties of 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine?
3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine has a molecular weight of 401.51 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine is sourced from PubChem (CID 164526552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).