(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

C13H16FN3O3S — CID 107123197

IUPAC(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2N)CC(C)S1
InChIInChI=1S/C13H16FN3O3S/c1-7-5-16(6-8(2)21-7)13(18)11-9(14)3-4-10(12(11)15)17(19)20/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyXXJGGVSCSDCARB-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.28
Rot. Bonds2

About (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (PubChem CID 107123197) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
PubChem CID107123197
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2N)CC(C)S1
InChIInChI=1S/C13H16FN3O3S/c1-7-5-16(6-8(2)21-7)13(18)11-9(14)3-4-10(12(11)15)17(19)20/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyXXJGGVSCSDCARB-UHFFFAOYSA-N
XLogP2.28
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.28
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-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107122860
(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 107122905
(2-amino-6-fluoro-3-nitrophenyl)-piperidin-1-ylmethanone
CID 107122901
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084
(2,6-difluoro-3-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 79773761
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107123072
2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
CID 107122923
2-amino-N-(1-cyclopropylethyl)-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122979
2-amino-N-cyclohexyl-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122880

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (CID 107123197) is (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2N)CC(C)S1.
What is the InChIKey of (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is XXJGGVSCSDCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-7-5-16(6-8(2)21-7)13(18)11-9(14)3-4-10(12(11)15)17(19)20/h3-4,7-8H,5-6,15H2,1-2H3.
What are the key properties of (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 313.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107123197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).