N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline

C17H19N3O2S — CID 133453938

IUPACN-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2cccc(CN3CCSCC3)c2)cc1
InChIInChI=1S/C17H19N3O2S/c21-20(22)17-6-4-15(5-7-17)18-16-3-1-2-14(12-16)13-19-8-10-23-11-9-19/h1-7,12,18H,8-11,13H2
InChIKeyUMWXUNSMBSUTJS-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.89
Rot. Bonds5

About N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline

N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 133453938) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline
PubChem CID133453938
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2cccc(CN3CCSCC3)c2)cc1
InChIInChI=1S/C17H19N3O2S/c21-20(22)17-6-4-15(5-7-17)18-16-3-1-2-14(12-16)13-19-8-10-23-11-9-19/h1-7,12,18H,8-11,13H2
InChIKeyUMWXUNSMBSUTJS-UHFFFAOYSA-N
XLogP3.89
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 34454824
N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
CID 86803114
3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline
CID 133430833
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
N-[[3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]aniline
CID 169381897
[2-nitro-4-(thiomorpholin-4-ylmethyl)phenyl]hydrazine
CID 62245555
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868
2-(4-aminophenyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869757
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 166270993
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline (CID 133453938) is N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline is O=[N+]([O-])c1ccc(Nc2cccc(CN3CCSCC3)c2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is UMWXUNSMBSUTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-20(22)17-6-4-15(5-7-17)18-16-3-1-2-14(12-16)13-19-8-10-23-11-9-19/h1-7,12,18H,8-11,13H2.
What are the key properties of N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline?
N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline has a molecular weight of 329.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 133453938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).