3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline

C12H17N3O2S — CID 10563767

IUPAC3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline
SMILESCc1ccc([N+](=O)[O-])c(N)c1CN1CCSCC1
InChIInChI=1S/C12H17N3O2S/c1-9-2-3-11(15(16)17)12(13)10(9)8-14-4-6-18-7-5-14/h2-3H,4-8,13H2,1H3
InChIKeyXVXSEGZRXCBNMI-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.03
Rot. Bonds3

About 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline

3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 10563767) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline
PubChem CID10563767
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline
SMILESCc1ccc([N+](=O)[O-])c(N)c1CN1CCSCC1
InChIInChI=1S/C12H17N3O2S/c1-9-2-3-11(15(16)17)12(13)10(9)8-14-4-6-18-7-5-14/h2-3H,4-8,13H2,1H3
InChIKeyXVXSEGZRXCBNMI-UHFFFAOYSA-N
XLogP2.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline
CID 10804408
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087
4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline
CID 10757604
6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103764691
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
[2-nitro-4-(thiomorpholin-4-ylmethyl)phenyl]hydrazine
CID 62245555
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline
CID 10758766
(2-chloro-6-methyl-3-nitrophenyl)methanol
CID 130826389

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline (CID 10563767) is 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline is Cc1ccc([N+](=O)[O-])c(N)c1CN1CCSCC1.
What is the InChIKey of 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is XVXSEGZRXCBNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-2-3-11(15(16)17)12(13)10(9)8-14-4-6-18-7-5-14/h2-3H,4-8,13H2,1H3.
What are the key properties of 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline?
3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline has a molecular weight of 267.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 10563767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).