3-nitro-4-thiomorpholin-4-ylaniline

C10H13N3O2S — CID 163212223

IUPAC3-nitro-4-thiomorpholin-4-ylaniline
SMILESNc1ccc(N2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O2S/c11-8-1-2-9(10(7-8)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
InChIKeyCHRMFYCWCXLLBI-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.73
Rot. Bonds2

About 3-nitro-4-thiomorpholin-4-ylaniline

3-nitro-4-thiomorpholin-4-ylaniline (PubChem CID 163212223) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-nitro-4-thiomorpholin-4-ylaniline.

Molecular Properties

Compound Name3-nitro-4-thiomorpholin-4-ylaniline
PubChem CID163212223
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name3-nitro-4-thiomorpholin-4-ylaniline
SMILESNc1ccc(N2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O2S/c11-8-1-2-9(10(7-8)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
InChIKeyCHRMFYCWCXLLBI-UHFFFAOYSA-N
XLogP1.73
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine
CID 3114929
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
4-(2,3-dihydroindol-1-yl)-3-nitroaniline
CID 82299179
[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
CID 175174692
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
CID 42962412

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-thiomorpholin-4-ylaniline?
The IUPAC name of 3-nitro-4-thiomorpholin-4-ylaniline (CID 163212223) is 3-nitro-4-thiomorpholin-4-ylaniline.
What is the SMILES notation for 3-nitro-4-thiomorpholin-4-ylaniline?
The canonical SMILES for 3-nitro-4-thiomorpholin-4-ylaniline is Nc1ccc(N2CCSCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-thiomorpholin-4-ylaniline?
The InChIKey is CHRMFYCWCXLLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-8-1-2-9(10(7-8)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2.
What are the key properties of 3-nitro-4-thiomorpholin-4-ylaniline?
3-nitro-4-thiomorpholin-4-ylaniline has a molecular weight of 239.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-thiomorpholin-4-ylaniline is sourced from PubChem (CID 163212223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).