1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea

C20H25N3O2S2 — CID 4673237

IUPAC1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H25N3O2S2/c1-16-10-11-18(22-20(26)21-15-17-8-4-2-5-9-17)14-19(16)27(24,25)23-12-6-3-7-13-23/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H2,21,22,26)
InChIKeyHRFVMXKRYBXNOG-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.66
Rot. Bonds5

About 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea

1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 4673237) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID4673237
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H25N3O2S2/c1-16-10-11-18(22-20(26)21-15-17-8-4-2-5-9-17)14-19(16)27(24,25)23-12-6-3-7-13-23/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H2,21,22,26)
InChIKeyHRFVMXKRYBXNOG-UHFFFAOYSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.66
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

Benzenesulfonamide, 5-amino-N-ethyl-2-methyl-N-phenyl-
CID 96649
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738590
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
3-(3-Methyl-3-phenethylureido)benzenesulfonamide
CID 157049317
N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738589
N-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamothioyl]cyclopentanecarboxamide
CID 3667035
1-[5-[(2,4-Dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 4845546
1-(4-Sulfamoylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 2192287
1-(3-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895838
1-Benzyl-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66611088

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea (CID 4673237) is 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is HRFVMXKRYBXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-16-10-11-18(22-20(26)21-15-17-8-4-2-5-9-17)14-19(16)27(24,25)23-12-6-3-7-13-23/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H2,21,22,26).
What are the key properties of 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea?
1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 403.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4673237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).