3-nitro-N-propyl-5-thiomorpholin-4-ylaniline

C13H19N3O2S — CID 80764613

IUPAC3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
SMILESCCCNc1cc(N2CCSCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-2-3-14-11-8-12(10-13(9-11)16(17)18)15-4-6-19-7-5-15/h8-10,14H,2-7H2,1H3
InChIKeyZSIQVNITTXSUAH-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.97
Rot. Bonds5

About 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline

3-nitro-N-propyl-5-thiomorpholin-4-ylaniline (PubChem CID 80764613) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline.

Molecular Properties

Compound Name3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
PubChem CID80764613
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
SMILESCCCNc1cc(N2CCSCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2S/c1-2-3-14-11-8-12(10-13(9-11)16(17)18)15-4-6-19-7-5-15/h8-10,14H,2-7H2,1H3
InChIKeyZSIQVNITTXSUAH-UHFFFAOYSA-N
XLogP2.97
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.97
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

3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline
CID 80808279
4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
CID 80827637
3-(3-methoxypiperidin-1-yl)-5-nitro-N-propylaniline
CID 102971672
3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
CID 80791595
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
CID 103065347
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
1-[3-(ethylamino)-5-nitrophenyl]piperidine-4-carboxamide
CID 80729334
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline?
The IUPAC name of 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline (CID 80764613) is 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline.
What is the SMILES notation for 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline?
The canonical SMILES for 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline is CCCNc1cc(N2CCSCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline?
The InChIKey is ZSIQVNITTXSUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-3-14-11-8-12(10-13(9-11)16(17)18)15-4-6-19-7-5-15/h8-10,14H,2-7H2,1H3.
What are the key properties of 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline?
3-nitro-N-propyl-5-thiomorpholin-4-ylaniline has a molecular weight of 281.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-propyl-5-thiomorpholin-4-ylaniline is sourced from PubChem (CID 80764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).