4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine

C16H23N3O2S — CID 141372815

IUPAC4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C16H23N3O2S/c1-13-12-15(19(20)21)2-3-16(13)18-6-4-14(5-7-18)17-8-10-22-11-9-17/h2-3,12,14H,4-11H2,1H3
InChIKeyLTKJVIQHJCVDIM-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.92
Rot. Bonds3

About 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine

4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine (PubChem CID 141372815) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine.

Molecular Properties

Compound Name4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
PubChem CID141372815
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C16H23N3O2S/c1-13-12-15(19(20)21)2-3-16(13)18-6-4-14(5-7-18)17-8-10-22-11-9-17/h2-3,12,14H,4-11H2,1H3
InChIKeyLTKJVIQHJCVDIM-UHFFFAOYSA-N
XLogP2.92
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
CID 170951709

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine?
The IUPAC name of 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine (CID 141372815) is 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine.
What is the SMILES notation for 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine?
The canonical SMILES for 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine is Cc1cc([N+](=O)[O-])ccc1N1CCC(N2CCSCC2)CC1.
What is the InChIKey of 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine?
The InChIKey is LTKJVIQHJCVDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13-12-15(19(20)21)2-3-16(13)18-6-4-14(5-7-18)17-8-10-22-11-9-17/h2-3,12,14H,4-11H2,1H3.
What are the key properties of 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine?
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine has a molecular weight of 321.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine is sourced from PubChem (CID 141372815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).