4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide

C13H17N3O2S — CID 8614417

IUPAC4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O2S/c1-10-6-8-15(9-7-10)13(19)14-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9H2,1H3,(H,14,19)
InChIKeyVNHRJQUEPXIATO-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.02
Rot. Bonds2

About 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide

4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide (PubChem CID 8614417) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
PubChem CID8614417
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O2S/c1-10-6-8-15(9-7-10)13(19)14-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9H2,1H3,(H,14,19)
InChIKeyVNHRJQUEPXIATO-UHFFFAOYSA-N
XLogP3.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 3261166
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
CID 9240704
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 171509892
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076661
3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 175020692

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide (CID 8614417) is 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide is CC1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide?
The InChIKey is VNHRJQUEPXIATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-6-8-15(9-7-10)13(19)14-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9H2,1H3,(H,14,19).
What are the key properties of 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide?
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide has a molecular weight of 279.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 8614417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).