2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide

C13H17N3O2S — CID 84749908

IUPAC2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
SMILESNC(=S)C(c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C13H17N3O2S/c14-13(19)12(15-7-2-1-3-8-15)10-5-4-6-11(9-10)16(17)18/h4-6,9,12H,1-3,7-8H2,(H2,14,19)
InChIKeyWJJRAASWRNVTFP-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.41
Rot. Bonds4

About 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide

2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide (PubChem CID 84749908) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
PubChem CID84749908
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
SMILESNC(=S)C(c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C13H17N3O2S/c14-13(19)12(15-7-2-1-3-8-15)10-5-4-6-11(9-10)16(17)18/h4-6,9,12H,1-3,7-8H2,(H2,14,19)
InChIKeyWJJRAASWRNVTFP-UHFFFAOYSA-N
XLogP2.41
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
N-benzhydryl-2-(3-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 45146535
(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 171979648
2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
CID 84749217
methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080080
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(2R)-N-benzhydryl-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 27877890
2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 55491055

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide?
The IUPAC name of 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide (CID 84749908) is 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide.
What is the SMILES notation for 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide?
The canonical SMILES for 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide is NC(=S)C(c1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide?
The InChIKey is WJJRAASWRNVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-13(19)12(15-7-2-1-3-8-15)10-5-4-6-11(9-10)16(17)18/h4-6,9,12H,1-3,7-8H2,(H2,14,19).
What are the key properties of 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide?
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide has a molecular weight of 279.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide is sourced from PubChem (CID 84749908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).