[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone

C14H19N3O3S — CID 62682843

IUPAC[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
SMILESCCCNc1cc(C(=O)N2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-5-15-12-10-11(3-4-13(12)17(19)20)14(18)16-6-8-21-9-7-16/h3-4,10,15H,2,5-9H2,1H3
InChIKeyMOWKFYGPPKMRIM-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.61
Rot. Bonds5

About [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone

[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 62682843) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID62682843
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
SMILESCCCNc1cc(C(=O)N2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-5-15-12-10-11(3-4-13(12)17(19)20)14(18)16-6-8-21-9-7-16/h3-4,10,15H,2,5-9H2,1H3
InChIKeyMOWKFYGPPKMRIM-UHFFFAOYSA-N
XLogP2.61
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.61
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]-thiomorpholin-4-ylmethanone
CID 62165238
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941605
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358168
[2-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62165925
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide
CID 114914364
4-nitro-3-(propylamino)-N-(thiadiazol-5-yl)benzamide
CID 114914231
5-fluoro-2-nitro-N-propylaniline
CID 50987928
2-chloro-N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 146085920

Frequently Asked Questions

What is the IUPAC name of [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone (CID 62682843) is [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone is CCCNc1cc(C(=O)N2CCSCC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is MOWKFYGPPKMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-5-15-12-10-11(3-4-13(12)17(19)20)14(18)16-6-8-21-9-7-16/h3-4,10,15H,2,5-9H2,1H3.
What are the key properties of [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone?
[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 309.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 62682843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).