N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide

C16H21N3O2S — CID 57046391

IUPACN-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide
SMILESS=C(NCCC1C=C(c2ccccc2)NO1)N1CCOCC1
InChIInChI=1S/C16H21N3O2S/c22-16(19-8-10-20-11-9-19)17-7-6-14-12-15(18-21-14)13-4-2-1-3-5-13/h1-5,12,14,18H,6-11H2,(H,17,22)
InChIKeyJSLBTLMAVJBEST-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.53
Rot. Bonds4

About N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide

N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide (PubChem CID 57046391) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide
PubChem CID57046391
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide
SMILESS=C(NCCC1C=C(c2ccccc2)NO1)N1CCOCC1
InChIInChI=1S/C16H21N3O2S/c22-16(19-8-10-20-11-9-19)17-7-6-14-12-15(18-21-14)13-4-2-1-3-5-13/h1-5,12,14,18H,6-11H2,(H,17,22)
InChIKeyJSLBTLMAVJBEST-UHFFFAOYSA-N
XLogP1.53
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione
CID 44613316
N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
CID 57285692
N-(1-benzyl-4-piperidinyl)-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2957412
3-(2-morpholin-4-ylethyl)-5-phenyl-1H-imidazole-2-thione
CID 24965733
3-(2-morpholin-4-ylethyl)-4-phenyl-1H-imidazole-2-thione
CID 43144531
N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
CID 57051657
4-[(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methyl]morpholine
CID 57164746
4-[[3-(4-Methylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 57183799
Morpholine;4-phenyl-1,3-dihydroimidazole-2-thione
CID 87549749
N-(cyclohexylmethyl)-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90766754
N-cyclopentyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90779542
N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90811680

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide?
The IUPAC name of N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide (CID 57046391) is N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide is S=C(NCCC1C=C(c2ccccc2)NO1)N1CCOCC1.
What is the InChIKey of N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide?
The InChIKey is JSLBTLMAVJBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c22-16(19-8-10-20-11-9-19)17-7-6-14-12-15(18-21-14)13-4-2-1-3-5-13/h1-5,12,14,18H,6-11H2,(H,17,22).
What are the key properties of N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide?
N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide has a molecular weight of 319.43 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 57046391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).