(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

C13H17N3O3S — CID 115683475

IUPAC(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCS1
InChIInChI=1S/C13H17N3O3S/c1-13(2)8-15(6-7-20-13)12(17)9-4-3-5-10(11(9)14)16(18)19/h3-5H,6-8,14H2,1-2H3
InChIKeySNYBYZXCKHZGCY-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.14
Rot. Bonds2

About (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (PubChem CID 115683475) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
PubChem CID115683475
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCS1
InChIInChI=1S/C13H17N3O3S/c1-13(2)8-15(6-7-20-13)12(17)9-4-3-5-10(11(9)14)16(18)19/h3-5H,6-8,14H2,1-2H3
InChIKeySNYBYZXCKHZGCY-UHFFFAOYSA-N
XLogP2.14
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.14
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-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 115936768
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683414
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297613
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (CID 115683475) is (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is CC1(C)CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCS1.
What is the InChIKey of (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is SNYBYZXCKHZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2)8-15(6-7-20-13)12(17)9-4-3-5-10(11(9)14)16(18)19/h3-5H,6-8,14H2,1-2H3.
What are the key properties of (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 295.36 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115683475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).