4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline

C13H19N3O2S — CID 106326087

IUPAC4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
SMILESCc1ccc(NCCN2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2S/c1-11-2-3-12(10-13(11)16(17)18)14-4-5-15-6-8-19-9-7-15/h2-3,10,14H,4-9H2,1H3
InChIKeyQYFNAAAXJGCGRV-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.36
Rot. Bonds5

About 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline

4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline (PubChem CID 106326087) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
PubChem CID106326087
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
SMILESCc1ccc(NCCN2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2S/c1-11-2-3-12(10-13(11)16(17)18)14-4-5-15-6-8-19-9-7-15/h2-3,10,14H,4-9H2,1H3
InChIKeyQYFNAAAXJGCGRV-UHFFFAOYSA-N
XLogP2.36
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.36
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

N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103764691
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092
5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326043
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106325523
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The IUPAC name of 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline (CID 106326087) is 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline.
What is the SMILES notation for 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The canonical SMILES for 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline is Cc1ccc(NCCN2CCSCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The InChIKey is QYFNAAAXJGCGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-11-2-3-12(10-13(11)16(17)18)14-4-5-15-6-8-19-9-7-15/h2-3,10,14H,4-9H2,1H3.
What are the key properties of 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline has a molecular weight of 281.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline is sourced from PubChem (CID 106326087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).