1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione

C12H14N2O3S — CID 46887259

IUPAC1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione
SMILESO=[N+]([O-])c1ccc(CC(=S)N2CCOCC2)cc1
InChIInChI=1S/C12H14N2O3S/c15-14(16)11-3-1-10(2-4-11)9-12(18)13-5-7-17-8-6-13/h1-4H,5-9H2
InChIKeyVYEGLJHHKSRRDO-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.80
Rot. Bonds3

About 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione

1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione (PubChem CID 46887259) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione.

Molecular Properties

Compound Name1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione
PubChem CID46887259
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione
SMILESO=[N+]([O-])c1ccc(CC(=S)N2CCOCC2)cc1
InChIInChI=1S/C12H14N2O3S/c15-14(16)11-3-1-10(2-4-11)9-12(18)13-5-7-17-8-6-13/h1-4H,5-9H2
InChIKeyVYEGLJHHKSRRDO-UHFFFAOYSA-N
XLogP1.80
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492
[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 872333
N-[3-(morpholine-4-carbonyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 42628397
2-[4-(4-methoxyphenyl)phenyl]-1-morpholin-4-ylethanethione
CID 7341191
N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-2-(4-nitrophenoxy)acetamide
CID 9012067
N'-[4-(4-nitrophenyl)butyl]morpholine-4-carboximidamide
CID 86778468
[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
CID 54324305
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione?
The IUPAC name of 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione (CID 46887259) is 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione.
What is the SMILES notation for 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione?
The canonical SMILES for 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione is O=[N+]([O-])c1ccc(CC(=S)N2CCOCC2)cc1.
What is the InChIKey of 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione?
The InChIKey is VYEGLJHHKSRRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-14(16)11-3-1-10(2-4-11)9-12(18)13-5-7-17-8-6-13/h1-4H,5-9H2.
What are the key properties of 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione?
1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione has a molecular weight of 266.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione is sourced from PubChem (CID 46887259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).