4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide

C19H21F2N3O2S2 — CID 2499305

IUPAC4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C
InChIInChI=1S/C19H21F2N3O2S2/c1-13-6-7-15(12-14(13)2)22-19(27)23-8-10-24(11-9-23)28(25,26)18-16(20)4-3-5-17(18)21/h3-7,12H,8-11H2,1-2H3,(H,22,27)
InChIKeyGJYBKMKUTKLNOK-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.28
Rot. Bonds3

About 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide

4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 2499305) has the molecular formula C19H21F2N3O2S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID2499305
Molecular FormulaC19H21F2N3O2S2
Molecular Weight425.53 g/mol
Exact Mass425.10
IUPAC Name4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C
InChIInChI=1S/C19H21F2N3O2S2/c1-13-6-7-15(12-14(13)2)22-19(27)23-8-10-24(11-9-23)28(25,26)18-16(20)4-3-5-17(18)21/h3-7,12H,8-11H2,1-2H3,(H,22,27)
InChIKeyGJYBKMKUTKLNOK-UHFFFAOYSA-N
XLogP3.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide (CID 2499305) is 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C.
What is the InChIKey of 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is GJYBKMKUTKLNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2S2/c1-13-6-7-15(12-14(13)2)22-19(27)23-8-10-24(11-9-23)28(25,26)18-16(20)4-3-5-17(18)21/h3-7,12H,8-11H2,1-2H3,(H,22,27).
What are the key properties of 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide?
4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 425.53 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2499305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).