N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide

C20H20F2N2O4S — CID 3866777

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
SMILESFc1ccc(F)c(OCC2CN(C(=S)NCc3ccc4c(c3)OCO4)CCO2)c1
InChIInChI=1S/C20H20F2N2O4S/c21-14-2-3-16(22)18(8-14)26-11-15-10-24(5-6-25-15)20(29)23-9-13-1-4-17-19(7-13)28-12-27-17/h1-4,7-8,15H,5-6,9-12H2,(H,23,29)
InChIKeyYSDOJEHTRVXDBR-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.85
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide (PubChem CID 3866777) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
PubChem CID3866777
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
SMILESFc1ccc(F)c(OCC2CN(C(=S)NCc3ccc4c(c3)OCO4)CCO2)c1
InChIInChI=1S/C20H20F2N2O4S/c21-14-2-3-16(22)18(8-14)26-11-15-10-24(5-6-25-15)20(29)23-9-13-1-4-17-19(7-13)28-12-27-17/h1-4,7-8,15H,5-6,9-12H2,(H,23,29)
InChIKeyYSDOJEHTRVXDBR-UHFFFAOYSA-N
XLogP2.85
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3336148
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 3372354
methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3812632
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
CID 3765705
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
(5-bromothiophen-2-yl)-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 3752460
4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 5302088
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide
CID 5016479
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
CID 9053878
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide (CID 3866777) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide is Fc1ccc(F)c(OCC2CN(C(=S)NCc3ccc4c(c3)OCO4)CCO2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
The InChIKey is YSDOJEHTRVXDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c21-14-2-3-16(22)18(8-14)26-11-15-10-24(5-6-25-15)20(29)23-9-13-1-4-17-19(7-13)28-12-27-17/h1-4,7-8,15H,5-6,9-12H2,(H,23,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide has a molecular weight of 422.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3866777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).