[2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate

C18H23FN2O2S4 — CID 2805277

IUPAC[2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate
SMILESFc1c(CSC(=S)N2CCOCC2)cccc1CSC(=S)N1CCOCC1
InChIInChI=1S/C18H23FN2O2S4/c19-16-14(12-26-17(24)20-4-8-22-9-5-20)2-1-3-15(16)13-27-18(25)21-6-10-23-11-7-21/h1-3H,4-13H2
InChIKeyCXTHOIJXTVMKQN-UHFFFAOYSA-N
MW446.66 g/mol
LogP3.53
Rot. Bonds4

About [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate

[2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate (PubChem CID 2805277) has the molecular formula C18H23FN2O2S4 and a molecular weight of 446.66 g/mol. Its IUPAC name is [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate
PubChem CID2805277
Molecular FormulaC18H23FN2O2S4
Molecular Weight446.66 g/mol
Exact Mass446.06
IUPAC Name[2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate
SMILESFc1c(CSC(=S)N2CCOCC2)cccc1CSC(=S)N1CCOCC1
InChIInChI=1S/C18H23FN2O2S4/c19-16-14(12-26-17(24)20-4-8-22-9-5-20)2-1-3-15(16)13-27-18(25)21-6-10-23-11-7-21/h1-3H,4-13H2
InChIKeyCXTHOIJXTVMKQN-UHFFFAOYSA-N
XLogP3.53
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate
CID 72723348
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838
(6-methyl-2-oxochromen-4-yl)methyl morpholine-4-carbodithioate
CID 165111935
(2-methylphenyl)methyl piperidine-1-carbodithioate
CID 150033727
[2-hydroxy-3-(morpholine-4-carbothioylsulfanyl)propyl] morpholine-4-carbodithioate
CID 10738700
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
CID 17352782
[2-[benzyl(methyl)amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 87047530
[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate
CID 132553254
(3-morpholin-4-yl-3-oxopropyl) pyrrolidine-1-carbodithioate
CID 7342265
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
CID 54324305
methyl morpholine-4-carbodithioate
CID 5043631

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate?
The IUPAC name of [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate (CID 2805277) is [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate.
What is the SMILES notation for [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate?
The canonical SMILES for [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate is Fc1c(CSC(=S)N2CCOCC2)cccc1CSC(=S)N1CCOCC1.
What is the InChIKey of [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate?
The InChIKey is CXTHOIJXTVMKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S4/c19-16-14(12-26-17(24)20-4-8-22-9-5-20)2-1-3-15(16)13-27-18(25)21-6-10-23-11-7-21/h1-3H,4-13H2.
What are the key properties of [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate?
[2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate has a molecular weight of 446.66 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(morpholine-4-carbothioylsulfanylmethyl)phenyl]methyl morpholine-4-carbodithioate is sourced from PubChem (CID 2805277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).