4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide

C18H20FN3O2S2 — CID 8659990

IUPAC4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C18H20FN3O2S2/c1-14-5-4-6-15(13-14)20-18(25)21-9-11-22(12-10-21)26(23,24)17-8-3-2-7-16(17)19/h2-8,13H,9-12H2,1H3,(H,20,25)
InChIKeySVEWPDDKCZJBSX-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.84
Rot. Bonds3

About 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide

4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 8659990) has the molecular formula C18H20FN3O2S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID8659990
Molecular FormulaC18H20FN3O2S2
Molecular Weight393.51 g/mol
Exact Mass393.10
IUPAC Name4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C18H20FN3O2S2/c1-14-5-4-6-15(13-14)20-18(25)21-9-11-22(12-10-21)26(23,24)17-8-3-2-7-16(17)19/h2-8,13H,9-12H2,1H3,(H,20,25)
InChIKeySVEWPDDKCZJBSX-UHFFFAOYSA-N
XLogP2.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659773
5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076337
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745724
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 9290494
N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 55353418
(2S)-N-(3-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493478
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-3-methylbenzamide
CID 3218814

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide (CID 8659990) is 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is SVEWPDDKCZJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S2/c1-14-5-4-6-15(13-14)20-18(25)21-9-11-22(12-10-21)26(23,24)17-8-3-2-7-16(17)19/h2-8,13H,9-12H2,1H3,(H,20,25).
What are the key properties of 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 393.51 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8659990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).