N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide

C11H12ClN3O3S — CID 82909107

IUPACN-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CSCCN1
InChIInChI=1S/C11H12ClN3O3S/c12-8-2-1-7(15(17)18)5-9(8)14-11(16)10-6-19-4-3-13-10/h1-2,5,10,13H,3-4,6H2,(H,14,16)
InChIKeyXNBPYUSPPSIQJH-UHFFFAOYSA-N
MW301.76 g/mol
LogP1.89
Rot. Bonds3

About N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide

N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide (PubChem CID 82909107) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.76 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide
PubChem CID82909107
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.76 g/mol
Exact Mass301.03
IUPAC NameN-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CSCCN1
InChIInChI=1S/C11H12ClN3O3S/c12-8-2-1-7(15(17)18)5-9(8)14-11(16)10-6-19-4-3-13-10/h1-2,5,10,13H,3-4,6H2,(H,14,16)
InChIKeyXNBPYUSPPSIQJH-UHFFFAOYSA-N
XLogP1.89
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 51.89
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)-N-(2-chloro-5-nitrophenyl)piperidine-2-carboxamide
CID 104913032
N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide
CID 82916003
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 61180184
N-(4-fluoro-2-nitrophenyl)thiomorpholine-3-carboxamide
CID 82906631
N-(5-chloro-2,4-dimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82905750
(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897870
N-(5-bromo-2-chlorophenyl)-1,3-thiazolidine-4-carboxamide
CID 62908918
(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944727
N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
CID 107744864
trans-(1S,2S)-N-(2-chloro-5-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903167
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide (CID 82909107) is N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CSCCN1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide?
The InChIKey is XNBPYUSPPSIQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c12-8-2-1-7(15(17)18)5-9(8)14-11(16)10-6-19-4-3-13-10/h1-2,5,10,13H,3-4,6H2,(H,14,16).
What are the key properties of N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide?
N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide has a molecular weight of 301.76 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 82909107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).