N-methyl-2-nitro-3-thiomorpholin-4-ylaniline

C11H15N3O2S — CID 80764698

IUPACN-methyl-2-nitro-3-thiomorpholin-4-ylaniline
SMILESCNc1cccc(N2CCSCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O2S/c1-12-9-3-2-4-10(11(9)14(15)16)13-5-7-17-8-6-13/h2-4,12H,5-8H2,1H3
InChIKeyKRBRCWCFOBDTKL-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.19
Rot. Bonds3

About N-methyl-2-nitro-3-thiomorpholin-4-ylaniline

N-methyl-2-nitro-3-thiomorpholin-4-ylaniline (PubChem CID 80764698) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is N-methyl-2-nitro-3-thiomorpholin-4-ylaniline.

Molecular Properties

Compound NameN-methyl-2-nitro-3-thiomorpholin-4-ylaniline
PubChem CID80764698
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameN-methyl-2-nitro-3-thiomorpholin-4-ylaniline
SMILESCNc1cccc(N2CCSCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O2S/c1-12-9-3-2-4-10(11(9)14(15)16)13-5-7-17-8-6-13/h2-4,12H,5-8H2,1H3
InChIKeyKRBRCWCFOBDTKL-UHFFFAOYSA-N
XLogP2.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
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

N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
CID 80828406
3-(3,5-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80767775
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
CID 80751448
N-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
CID 80834373
3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline
CID 103541919
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80822303
3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 107396329
(2-nitro-3-piperidin-1-ylphenyl)hydrazine
CID 80913842
N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
CID 80789876
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
N-methyl-2,3-dinitroaniline
CID 12620251

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-3-thiomorpholin-4-ylaniline?
The IUPAC name of N-methyl-2-nitro-3-thiomorpholin-4-ylaniline (CID 80764698) is N-methyl-2-nitro-3-thiomorpholin-4-ylaniline.
What is the SMILES notation for N-methyl-2-nitro-3-thiomorpholin-4-ylaniline?
The canonical SMILES for N-methyl-2-nitro-3-thiomorpholin-4-ylaniline is CNc1cccc(N2CCSCC2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-3-thiomorpholin-4-ylaniline?
The InChIKey is KRBRCWCFOBDTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-12-9-3-2-4-10(11(9)14(15)16)13-5-7-17-8-6-13/h2-4,12H,5-8H2,1H3.
What are the key properties of N-methyl-2-nitro-3-thiomorpholin-4-ylaniline?
N-methyl-2-nitro-3-thiomorpholin-4-ylaniline has a molecular weight of 253.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-3-thiomorpholin-4-ylaniline is sourced from PubChem (CID 80764698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).