N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide

C17H23F2N3O2S2 — CID 7944720

IUPACN-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C17H23F2N3O2S2/c18-14-7-4-8-15(19)16(14)26(23,24)22-11-9-21(10-12-22)17(25)20-13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,20,25)
InChIKeyBEZHNVLFAUYMKH-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.48
Rot. Bonds3

About N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide

N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 7944720) has the molecular formula C17H23F2N3O2S2 and a molecular weight of 403.52 g/mol. Its IUPAC name is N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID7944720
Molecular FormulaC17H23F2N3O2S2
Molecular Weight403.52 g/mol
Exact Mass403.12
IUPAC NameN-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C17H23F2N3O2S2/c18-14-7-4-8-15(19)16(14)26(23,24)22-11-9-21(10-12-22)17(25)20-13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,20,25)
InChIKeyBEZHNVLFAUYMKH-UHFFFAOYSA-N
XLogP2.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.48
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 N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 7944720) is N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is BEZHNVLFAUYMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2S2/c18-14-7-4-8-15(19)16(14)26(23,24)22-11-9-21(10-12-22)17(25)20-13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,20,25).
What are the key properties of N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 403.52 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 7944720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).