N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide

C18H17F3N4O4S — CID 5016479

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide
SMILESFC(F)(F)c1nccc(OCC2CN(C(=S)Nc3ccc4c(c3)OCO4)CCO2)n1
InChIInChI=1S/C18H17F3N4O4S/c19-18(20,21)16-22-4-3-15(24-16)27-9-12-8-25(5-6-26-12)17(30)23-11-1-2-13-14(7-11)29-10-28-13/h1-4,7,12H,5-6,8-10H2,(H,23,30)
InChIKeyCSKSAMYUPAECBX-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.70
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide (PubChem CID 5016479) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide
PubChem CID5016479
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide
SMILESFC(F)(F)c1nccc(OCC2CN(C(=S)Nc3ccc4c(c3)OCO4)CCO2)n1
InChIInChI=1S/C18H17F3N4O4S/c19-18(20,21)16-22-4-3-15(24-16)27-9-12-8-25(5-6-26-12)17(30)23-11-1-2-13-14(7-11)29-10-28-13/h1-4,7,12H,5-6,8-10H2,(H,23,30)
InChIKeyCSKSAMYUPAECBX-UHFFFAOYSA-N
XLogP2.70
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3691225
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 3372354
N,N-dimethyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]sulfonylnaphthalen-1-amine
CID 74226388
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3812632
2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
CID 3714271
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 3678645
N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
CID 3575065
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-phenylmethanone
CID 46156758
2-ethyl-N-phenylmorpholine-4-carbothioamide
CID 116507471

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide (CID 5016479) is N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide is FC(F)(F)c1nccc(OCC2CN(C(=S)Nc3ccc4c(c3)OCO4)CCO2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide?
The InChIKey is CSKSAMYUPAECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c19-18(20,21)16-22-4-3-15(24-16)27-9-12-8-25(5-6-26-12)17(30)23-11-1-2-13-14(7-11)29-10-28-13/h1-4,7,12H,5-6,8-10H2,(H,23,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide has a molecular weight of 442.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 5016479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).