(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione

C13H16N2O2S — CID 970437

IUPAC(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
SMILESCC1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-6-8-14(9-7-10)13(18)11-2-4-12(5-3-11)15(16)17/h2-5,10H,6-9H2,1H3
InChIKeyZLJFNEYKDTWVNX-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.00
Rot. Bonds2

About (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione

(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione (PubChem CID 970437) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
PubChem CID970437
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
SMILESCC1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-6-8-14(9-7-10)13(18)11-2-4-12(5-3-11)15(16)17/h2-5,10H,6-9H2,1H3
InChIKeyZLJFNEYKDTWVNX-UHFFFAOYSA-N
XLogP3.00
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3971938
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 4939305
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
CID 7328992
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42852080

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione?
The IUPAC name of (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione (CID 970437) is (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione?
The canonical SMILES for (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione is CC1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione?
The InChIKey is ZLJFNEYKDTWVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-6-8-14(9-7-10)13(18)11-2-4-12(5-3-11)15(16)17/h2-5,10H,6-9H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione?
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione has a molecular weight of 264.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione is sourced from PubChem (CID 970437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).