N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

C13H15N3O4S — CID 4971169

IUPACN-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESCc1ccc(NC(=O)CC2SCCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-8-2-3-9(6-10(8)16(19)20)15-12(17)7-11-13(18)14-4-5-21-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,18)(H,15,17)
InChIKeyDBTJMKVLNTUMQK-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.46
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (PubChem CID 4971169) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
PubChem CID4971169
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESCc1ccc(NC(=O)CC2SCCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-8-2-3-9(6-10(8)16(19)20)15-12(17)7-11-13(18)14-4-5-21-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,18)(H,15,17)
InChIKeyDBTJMKVLNTUMQK-UHFFFAOYSA-N
XLogP1.46
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (CID 4971169) is N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is Cc1ccc(NC(=O)CC2SCCNC2=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The InChIKey is DBTJMKVLNTUMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-2-3-9(6-10(8)16(19)20)15-12(17)7-11-13(18)14-4-5-21-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,18)(H,15,17).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide has a molecular weight of 309.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is sourced from PubChem (CID 4971169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).