[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone

C13H17N3O3S — CID 62165238

IUPAC[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
SMILESCCNc1ccc(C(=O)N2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-2-14-11-4-3-10(9-12(11)16(18)19)13(17)15-5-7-20-8-6-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyKFUIABVKIVXLDA-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.22
Rot. Bonds4

About [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone

[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone (PubChem CID 62165238) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
PubChem CID62165238
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
SMILESCCNc1ccc(C(=O)N2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-2-14-11-4-3-10(9-12(11)16(18)19)13(17)15-5-7-20-8-6-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyKFUIABVKIVXLDA-UHFFFAOYSA-N
XLogP2.22
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62682843
[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358178
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941605
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
[2-(ethylamino)-4-pyridinyl]-thiomorpholin-4-ylmethanone
CID 55042424

Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone (CID 62165238) is [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone is CCNc1ccc(C(=O)N2CCSCC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is KFUIABVKIVXLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-14-11-4-3-10(9-12(11)16(18)19)13(17)15-5-7-20-8-6-15/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone?
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 295.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 62165238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).