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

C12H17N3O3S2 — CID 943362

IUPAC4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1
InChIInChI=1S/C12H17N3O3S2/c13-20(17,18)11-3-1-9(2-4-11)14-12(19)15-7-5-10(16)6-8-15/h1-4,10,16H,5-8H2,(H,14,19)(H2,13,17,18)
InChIKeySMXYJRPGTSDKHS-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.49
Rot. Bonds2

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

4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide (PubChem CID 943362) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
PubChem CID943362
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1
InChIInChI=1S/C12H17N3O3S2/c13-20(17,18)11-3-1-9(2-4-11)14-12(19)15-7-5-10(16)6-8-15/h1-4,10,16H,5-8H2,(H,14,19)(H2,13,17,18)
InChIKeySMXYJRPGTSDKHS-UHFFFAOYSA-N
XLogP0.49
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
1-Cyclohexyl-3-(4-sulfamoylphenyl)thiourea
CID 892446
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
4-({[(3-Isopropoxypropyl)amino]carbothioyl}amino)benzenesulfonamide
CID 2716725
1-(3-Ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea
CID 2716728
2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 3383643
1-(3-Butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3531117
1,1-Bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5156184
4-(2-hydroxyethyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187423
2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 2957128

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide (CID 943362) is 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1.
What is the InChIKey of 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
The InChIKey is SMXYJRPGTSDKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c13-20(17,18)11-3-1-9(2-4-11)14-12(19)15-7-5-10(16)6-8-15/h1-4,10,16H,5-8H2,(H,14,19)(H2,13,17,18).
What are the key properties of 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide?
4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide has a molecular weight of 315.42 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 943362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).