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

C13H19N3O2S2 — CID 3261166

IUPAC4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C13H19N3O2S2/c1-10-6-8-16(9-7-10)13(19)15-11-2-4-12(5-3-11)20(14,17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H2,14,17,18)
InChIKeyCVMROBVHLKPXJW-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.76
Rot. Bonds2

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

4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide (PubChem CID 3261166) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
PubChem CID3261166
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C13H19N3O2S2/c1-10-6-8-16(9-7-10)13(19)15-11-2-4-12(5-3-11)20(14,17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H2,14,17,18)
InChIKeyCVMROBVHLKPXJW-UHFFFAOYSA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 19653686
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
(3S,5S)-3,5-dimethyl-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 40794398
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-[(1S,2S)-2-methylcyclopropanecarbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308321
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308319
(3R,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520917
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520918

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide (CID 3261166) is 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide is CC1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
The InChIKey is CVMROBVHLKPXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-10-6-8-16(9-7-10)13(19)15-11-2-4-12(5-3-11)20(14,17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H2,14,17,18).
What are the key properties of 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3261166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).