N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide

C14H22N4O2S2 — CID 3438091

IUPACN-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C14H22N4O2S2/c1-16(2)22(19,20)13-6-4-5-12(11-13)15-14(21)18-9-7-17(3)8-10-18/h4-6,11H,7-10H2,1-3H3,(H,15,21)
InChIKeyJQHRQZOPCCJXGZ-UHFFFAOYSA-N
MW342.49 g/mol
LogP0.88
Rot. Bonds3

About N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide

N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide (PubChem CID 3438091) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide
PubChem CID3438091
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C14H22N4O2S2/c1-16(2)22(19,20)13-6-4-5-12(11-13)15-14(21)18-9-7-17(3)8-10-18/h4-6,11H,7-10H2,1-3H3,(H,15,21)
InChIKeyJQHRQZOPCCJXGZ-UHFFFAOYSA-N
XLogP0.88
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2803710
CID 2803710
CID 3370705
CID 3370705
CID 891831
CID 891831
CID 1213452
CID 1213452
CID 805196
CID 805196
CID 971923
CID 971923
CID 1011535
CID 1011535
CID 3499709
CID 3499709
CID 4029703
CID 4029703
CID 2803140
CID 2803140
CID 892446
CID 892446
CID 2731113
CID 2731113

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide (CID 3438091) is N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide?
The InChIKey is JQHRQZOPCCJXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-16(2)22(19,20)13-6-4-5-12(11-13)15-14(21)18-9-7-17(3)8-10-18/h4-6,11H,7-10H2,1-3H3,(H,15,21).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide?
N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide has a molecular weight of 342.49 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 3438091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).