4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide

C12H15F2N3O2S2 — CID 9096997

IUPAC4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H15F2N3O2S2/c1-15-12(20)16-4-6-17(7-5-16)21(18,19)11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3,(H,15,20)
InChIKeyGVRKGYBHMVLHLO-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.78
Rot. Bonds2

About 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide

4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide (PubChem CID 9096997) has the molecular formula C12H15F2N3O2S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
PubChem CID9096997
Molecular FormulaC12H15F2N3O2S2
Molecular Weight335.40 g/mol
Exact Mass335.06
IUPAC Name4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H15F2N3O2S2/c1-15-12(20)16-4-6-17(7-5-16)21(18,19)11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3,(H,15,20)
InChIKeyGVRKGYBHMVLHLO-UHFFFAOYSA-N
XLogP0.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.78
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-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide (CID 9096997) is 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
The InChIKey is GVRKGYBHMVLHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2S2/c1-15-12(20)16-4-6-17(7-5-16)21(18,19)11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3,(H,15,20).
What are the key properties of 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide has a molecular weight of 335.40 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 9096997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).