N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C20H26N4O3S2 — CID 42992929

IUPACN-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C20H26N4O3S2/c1-22(2)29(25,26)17-8-6-7-16(15-17)21-20(28)24-13-11-23(12-14-24)18-9-4-5-10-19(18)27-3/h4-10,15H,11-14H2,1-3H3,(H,21,28)
InChIKeyUAIQCCUGUCYGCO-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.46
Rot. Bonds5

About N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 42992929) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID42992929
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C20H26N4O3S2/c1-22(2)29(25,26)17-8-6-7-16(15-17)21-20(28)24-13-11-23(12-14-24)18-9-4-5-10-19(18)27-3/h4-10,15H,11-14H2,1-3H3,(H,21,28)
InChIKeyUAIQCCUGUCYGCO-UHFFFAOYSA-N
XLogP2.46
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55696307
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 8627230
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea
CID 4964813
N-[3-(dimethylsulfamoyl)phenyl]-3-oxopiperazine-1-carbothioamide
CID 8681054
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 3585680
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 42992929) is N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is UAIQCCUGUCYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-22(2)29(25,26)17-8-6-7-16(15-17)21-20(28)24-13-11-23(12-14-24)18-9-4-5-10-19(18)27-3/h4-10,15H,11-14H2,1-3H3,(H,21,28).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 434.59 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 42992929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).