morpholin-4-yl-(3-nitrophenyl)methanethione

C11H12N2O3S — CID 619828

IUPACmorpholin-4-yl-(3-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCOCC2)c1
InChIInChI=1S/C11H12N2O3S/c14-13(15)10-3-1-2-9(8-10)11(17)12-4-6-16-7-5-12/h1-3,8H,4-7H2
InChIKeyXAFOXMYZPFBAJQ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.60
Rot. Bonds2

About morpholin-4-yl-(3-nitrophenyl)methanethione

morpholin-4-yl-(3-nitrophenyl)methanethione (PubChem CID 619828) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is morpholin-4-yl-(3-nitrophenyl)methanethione.

Molecular Properties

Compound Namemorpholin-4-yl-(3-nitrophenyl)methanethione
PubChem CID619828
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Namemorpholin-4-yl-(3-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCOCC2)c1
InChIInChI=1S/C11H12N2O3S/c14-13(15)10-3-1-2-9(8-10)11(17)12-4-6-16-7-5-12/h1-3,8H,4-7H2
InChIKeyXAFOXMYZPFBAJQ-UHFFFAOYSA-N
XLogP1.60
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.60
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

2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride
CID 10495429
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
CID 5367974
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
CID 17352782
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-nitrobenzamide
CID 16611977

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-(3-nitrophenyl)methanethione?
The IUPAC name of morpholin-4-yl-(3-nitrophenyl)methanethione (CID 619828) is morpholin-4-yl-(3-nitrophenyl)methanethione.
What is the SMILES notation for morpholin-4-yl-(3-nitrophenyl)methanethione?
The canonical SMILES for morpholin-4-yl-(3-nitrophenyl)methanethione is O=[N+]([O-])c1cccc(C(=S)N2CCOCC2)c1.
What is the InChIKey of morpholin-4-yl-(3-nitrophenyl)methanethione?
The InChIKey is XAFOXMYZPFBAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-13(15)10-3-1-2-9(8-10)11(17)12-4-6-16-7-5-12/h1-3,8H,4-7H2.
What are the key properties of morpholin-4-yl-(3-nitrophenyl)methanethione?
morpholin-4-yl-(3-nitrophenyl)methanethione has a molecular weight of 252.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-(3-nitrophenyl)methanethione is sourced from PubChem (CID 619828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).