N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

C17H16F3N3O2S2 — CID 2444344

IUPACN-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C17H16F3N3O2S2/c18-13-6-7-14(16(20)15(13)19)27(24,25)23-10-8-22(9-11-23)17(26)21-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,21,26)
InChIKeyIHJDWVRCFAVUNR-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.81
Rot. Bonds3

About N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2444344) has the molecular formula C17H16F3N3O2S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2444344
Molecular FormulaC17H16F3N3O2S2
Molecular Weight415.46 g/mol
Exact Mass415.06
IUPAC NameN-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C17H16F3N3O2S2/c18-13-6-7-14(16(20)15(13)19)27(24,25)23-10-8-22(9-11-23)17(26)21-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,21,26)
InChIKeyIHJDWVRCFAVUNR-UHFFFAOYSA-N
XLogP2.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 3421033
1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 730546
4-(3-Benzenesulfonamidophenyl)piperazine
CID 11849196
4-(4-Benzenesulfonamidophenyl)piperazine
CID 11849789
1-(2,3,4,5,6-Pentafluorophenyl)sulfonyl-4-phenylpiperazine
CID 138529969
N-(Benzenesulfonyl)-N'-phenylcarbamimidothioic acid
CID 726366
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
1-[2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl]-3-(4-sulfamoylphenyl)urea
CID 137640310
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
4-fluoro-N-[2-(1-piperidinyl)phenyl]benzenesulfonamide
CID 2814221
1-[3-[(2-Fluorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3499709

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 2444344) is N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is IHJDWVRCFAVUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S2/c18-13-6-7-14(16(20)15(13)19)27(24,25)23-10-8-22(9-11-23)17(26)21-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,21,26).
What are the key properties of N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 415.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2444344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).