S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

C88H96F4N12O4S4 — CID 160883516

IUPACS-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
SMILESCC(C)CCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CCCCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1
InChIInChI=1S/C24H28FN3OS.C23H26FN3OS.C21H22FN3OS.C20H20FN3OS/c1-15(2)12-13-30-24(29)18-8-11-20-21(14-18)27-23(28(5)16(3)4)22(26-20)17-6-9-19(25)10-7-17;1-5-6-13-29-23(28)17-9-12-19-20(14-17)26-22(27(4)15(2)3)21(25-19)16-7-10-18(24)11-8-16;1-5-27-21(26)15-8-11-17-18(12-15)24-20(25(4)13(2)3)19(23-17)14-6-9-16(22)10-7-14;1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19/h6-11,14-16H,12-13H2,1-5H3;7-12,14-15H,5-6,13H2,1-4H3;6-13H,5H2,1-4H3;5-12H,1-4H3
InChIKeySNIJFHHVZGJRPK-UHFFFAOYSA-N
MW1590.08 g/mol
LogP22.11
Rot. Bonds23

About S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (PubChem CID 160883516) has the molecular formula C88H96F4N12O4S4 and a molecular weight of 1590.08 g/mol. Its IUPAC name is S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.

Molecular Properties

Compound NameS-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
PubChem CID160883516
Molecular FormulaC88H96F4N12O4S4
Molecular Weight1590.08 g/mol
Exact Mass1588.65
IUPAC NameS-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
SMILESCC(C)CCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CCCCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1
InChIInChI=1S/C24H28FN3OS.C23H26FN3OS.C21H22FN3OS.C20H20FN3OS/c1-15(2)12-13-30-24(29)18-8-11-20-21(14-18)27-23(28(5)16(3)4)22(26-20)17-6-9-19(25)10-7-17;1-5-6-13-29-23(28)17-9-12-19-20(14-17)26-22(27(4)15(2)3)21(25-19)16-7-10-18(24)11-8-16;1-5-27-21(26)15-8-11-17-18(12-15)24-20(25(4)13(2)3)19(23-17)14-6-9-16(22)10-7-14;1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19/h6-11,14-16H,12-13H2,1-5H3;7-12,14-15H,5-6,13H2,1-4H3;6-13H,5H2,1-4H3;5-12H,1-4H3
InChIKeySNIJFHHVZGJRPK-UHFFFAOYSA-N
XLogP22.11
TPSA184.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.08
LogP ≤ 522.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The IUPAC name of S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (CID 160883516) is S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.
What is the SMILES notation for S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The canonical SMILES for S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is CC(C)CCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CCCCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CCSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.CSC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2c1.
What is the InChIKey of S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The InChIKey is SNIJFHHVZGJRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3OS.C23H26FN3OS.C21H22FN3OS.C20H20FN3OS/c1-15(2)12-13-30-24(29)18-8-11-20-21(14-18)27-23(28(5)16(3)4)22(26-20)17-6-9-19(25)10-7-17;1-5-6-13-29-23(28)17-9-12-19-20(14-17)26-22(27(4)15(2)3)21(25-19)16-7-10-18(24)11-8-16;1-5-27-21(26)15-8-11-17-18(12-15)24-20(25(4)13(2)3)19(23-17)14-6-9-16(22)10-7-14;1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19/h6-11,14-16H,12-13H2,1-5H3;7-12,14-15H,5-6,13H2,1-4H3;6-13H,5H2,1-4H3;5-12H,1-4H3.
What are the key properties of S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate has a molecular weight of 1590.08 g/mol, XLogP of 22.11, 23 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-ethyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-(3-methylbutyl) 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is sourced from PubChem (CID 160883516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).