2-(3-nitroanilino)ethyl morpholine-4-carbodithioate

C13H17N3O3S2 — CID 17352782

IUPAC2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
SMILESO=[N+]([O-])c1cccc(NCCSC(=S)N2CCOCC2)c1
InChIInChI=1S/C13H17N3O3S2/c17-16(18)12-3-1-2-11(10-12)14-4-9-21-13(20)15-5-7-19-8-6-15/h1-3,10,14H,4-9H2
InChIKeyGWUZCRZOBWZXGR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.36
Rot. Bonds5

About 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate

2-(3-nitroanilino)ethyl morpholine-4-carbodithioate (PubChem CID 17352782) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
PubChem CID17352782
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
SMILESO=[N+]([O-])c1cccc(NCCSC(=S)N2CCOCC2)c1
InChIInChI=1S/C13H17N3O3S2/c17-16(18)12-3-1-2-11(10-12)14-4-9-21-13(20)15-5-7-19-8-6-15/h1-3,10,14H,4-9H2
InChIKeyGWUZCRZOBWZXGR-UHFFFAOYSA-N
XLogP2.36
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
CID 54324305
[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 872333
(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate
CID 78765855
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
3-(3-nitroanilino)propanoic acid
CID 3428930
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
3-(3-nitroanilino)propanamide
CID 21238871
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate?
The IUPAC name of 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate (CID 17352782) is 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate.
What is the SMILES notation for 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate?
The canonical SMILES for 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate is O=[N+]([O-])c1cccc(NCCSC(=S)N2CCOCC2)c1.
What is the InChIKey of 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate?
The InChIKey is GWUZCRZOBWZXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c17-16(18)12-3-1-2-11(10-12)14-4-9-21-13(20)15-5-7-19-8-6-15/h1-3,10,14H,4-9H2.
What are the key properties of 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate?
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate has a molecular weight of 327.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitroanilino)ethyl morpholine-4-carbodithioate is sourced from PubChem (CID 17352782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).