N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide

C13H18N4O3S2 — CID 8681054

IUPACN-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N2CCNC(=O)C2)c1
InChIInChI=1S/C13H18N4O3S2/c1-16(2)22(19,20)11-5-3-4-10(8-11)15-13(21)17-7-6-14-12(18)9-17/h3-5,8H,6-7,9H2,1-2H3,(H,14,18)(H,15,21)
InChIKeyZLVNYMMGUXEVIB-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.07
Rot. Bonds3

About N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide

N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide (PubChem CID 8681054) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide
PubChem CID8681054
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N2CCNC(=O)C2)c1
InChIInChI=1S/C13H18N4O3S2/c1-16(2)22(19,20)11-5-3-4-10(8-11)15-13(21)17-7-6-14-12(18)9-17/h3-5,8H,6-7,9H2,1-2H3,(H,14,18)(H,15,21)
InChIKeyZLVNYMMGUXEVIB-UHFFFAOYSA-N
XLogP0.07
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.07
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

1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 8627230
(3S)-1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 8628883
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 42992929
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076515
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
N-[3-(dimethylsulfamoyl)phenyl]-3-methylpiperidine-3-carboxamide
CID 119943618
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
CID 4967371
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
(3S)-1-acetyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 9208005

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide (CID 8681054) is N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide is CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCNC(=O)C2)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide?
The InChIKey is ZLVNYMMGUXEVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S2/c1-16(2)22(19,20)11-5-3-4-10(8-11)15-13(21)17-7-6-14-12(18)9-17/h3-5,8H,6-7,9H2,1-2H3,(H,14,18)(H,15,21).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide?
N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide has a molecular weight of 342.45 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 8681054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).