N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

C19H20F3N3O2S2 — CID 55353418

IUPACN-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H20F3N3O2S2/c1-12-4-3-5-13(2)18(12)23-19(28)24-8-10-25(11-9-24)29(26,27)15-7-6-14(20)16(21)17(15)22/h3-7H,8-11H2,1-2H3,(H,23,28)
InChIKeyZLIHVBPOYCXOFI-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.42
Rot. Bonds3

About N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 55353418) has the molecular formula C19H20F3N3O2S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID55353418
Molecular FormulaC19H20F3N3O2S2
Molecular Weight443.52 g/mol
Exact Mass443.09
IUPAC NameN-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H20F3N3O2S2/c1-12-4-3-5-13(2)18(12)23-19(28)24-8-10-25(11-9-24)29(26,27)15-7-6-14(20)16(21)17(15)22/h3-7H,8-11H2,1-2H3,(H,23,28)
InChIKeyZLIHVBPOYCXOFI-UHFFFAOYSA-N
XLogP3.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.42
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

N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 50904952
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659990
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659773
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 85457947
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 9096997

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 55353418) is N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is Cc1cccc(C)c1NC(=S)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is ZLIHVBPOYCXOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S2/c1-12-4-3-5-13(2)18(12)23-19(28)24-8-10-25(11-9-24)29(26,27)15-7-6-14(20)16(21)17(15)22/h3-7H,8-11H2,1-2H3,(H,23,28).
What are the key properties of N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 443.52 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 55353418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).