4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid

C12H13N3O5S — CID 82902217

IUPAC4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5S/c16-11(17)10-7-21-5-4-14(10)12(18)13-8-2-1-3-9(6-8)15(19)20/h1-3,6,10H,4-5,7H2,(H,13,18)(H,16,17)
InChIKeyCEJGRBVUZIQCCB-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.63
Rot. Bonds3

About 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82902217) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82902217
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5S/c16-11(17)10-7-21-5-4-14(10)12(18)13-8-2-1-3-9(6-8)15(19)20/h1-3,6,10H,4-5,7H2,(H,13,18)(H,16,17)
InChIKeyCEJGRBVUZIQCCB-UHFFFAOYSA-N
XLogP1.63
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
4-[(4-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904704
(4R)-3-benzoyl-N-(3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 71889011
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82900792
4-[(5-fluoro-3-pyridinyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114254248
N-(3-nitrophenyl)-2-thiomorpholin-3-ylacetamide
CID 66421212
N-(3-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 24626868
4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906447
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82902217) is 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CEJGRBVUZIQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c16-11(17)10-7-21-5-4-14(10)12(18)13-8-2-1-3-9(6-8)15(19)20/h1-3,6,10H,4-5,7H2,(H,13,18)(H,16,17).
What are the key properties of 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82902217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).