N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline

C12H17N3O2S — CID 62177535

IUPACN-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCSCC1
InChIInChI=1S/C12H17N3O2S/c1-13-12-3-2-11(15(16)17)8-10(12)9-14-4-6-18-7-5-14/h2-3,8,13H,4-7,9H2,1H3
InChIKeyMKZNPHAICIDQMF-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.19
Rot. Bonds4

About N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline

N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 62177535) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
PubChem CID62177535
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCSCC1
InChIInChI=1S/C12H17N3O2S/c1-13-12-3-2-11(15(16)17)8-10(12)9-14-4-6-18-7-5-14/h2-3,8,13H,4-7,9H2,1H3
InChIKeyMKZNPHAICIDQMF-UHFFFAOYSA-N
XLogP2.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.19
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-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79872255
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
CID 62208317
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline (CID 62177535) is N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline is CNc1ccc([N+](=O)[O-])cc1CN1CCSCC1.
What is the InChIKey of N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is MKZNPHAICIDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-13-12-3-2-11(15(16)17)8-10(12)9-14-4-6-18-7-5-14/h2-3,8,13H,4-7,9H2,1H3.
What are the key properties of N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline has a molecular weight of 267.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 62177535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).