1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea

C20H26N4O2S2 — CID 4964813

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccccc2N2CCCCC2)c1
InChIInChI=1S/C20H26N4O2S2/c1-23(2)28(25,26)17-10-8-9-16(15-17)21-20(27)22-18-11-4-5-12-19(18)24-13-6-3-7-14-24/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H2,21,22,27)
InChIKeyBPXGVSLTGOUOCY-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.74
Rot. Bonds5

About 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea (PubChem CID 4964813) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea
PubChem CID4964813
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccccc2N2CCCCC2)c1
InChIInChI=1S/C20H26N4O2S2/c1-23(2)28(25,26)17-10-8-9-16(15-17)21-20(27)22-18-11-4-5-12-19(18)24-13-6-3-7-14-24/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H2,21,22,27)
InChIKeyBPXGVSLTGOUOCY-UHFFFAOYSA-N
XLogP3.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylsulfamoyl)-N-(2-piperidin-1-ylphenyl)benzamide
CID 2426815
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 42992929
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800340
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
(3S)-1-acetyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 9208005
(3S)-1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 8628883
4-bromo-3-(dimethylsulfamoyl)-N-(2-piperidin-1-ylphenyl)benzamide
CID 26520201
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55696307

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea (CID 4964813) is 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccccc2N2CCCCC2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea?
The InChIKey is BPXGVSLTGOUOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-23(2)28(25,26)17-10-8-9-16(15-17)21-20(27)22-18-11-4-5-12-19(18)24-13-6-3-7-14-24/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea has a molecular weight of 418.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea is sourced from PubChem (CID 4964813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).