N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide

C18H23F2N3O2S2 — CID 11919346

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H23F2N3O2S2/c19-14-2-1-3-15(20)17(14)27(24,25)23-8-6-22(7-9-23)18(26)21-16-11-12-4-5-13(16)10-12/h1-3,12-13,16H,4-11H2,(H,21,26)/t12-,13+,16-/m0/s1
InChIKeyZTJBFIUDMPUOGE-ZENOOKHLSA-N
MW415.53 g/mol
LogP2.33
Rot. Bonds3

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 11919346) has the molecular formula C18H23F2N3O2S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID11919346
Molecular FormulaC18H23F2N3O2S2
Molecular Weight415.53 g/mol
Exact Mass415.12
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H23F2N3O2S2/c19-14-2-1-3-15(20)17(14)27(24,25)23-8-6-22(7-9-23)18(26)21-16-11-12-4-5-13(16)10-12/h1-3,12-13,16H,4-11H2,(H,21,26)/t12-,13+,16-/m0/s1
InChIKeyZTJBFIUDMPUOGE-ZENOOKHLSA-N
XLogP2.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.33
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

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 50904952
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 11919112
4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745724
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 18558127
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 2474654
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 11919346) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is ZTJBFIUDMPUOGE-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H23F2N3O2S2/c19-14-2-1-3-15(20)17(14)27(24,25)23-8-6-22(7-9-23)18(26)21-16-11-12-4-5-13(16)10-12/h1-3,12-13,16H,4-11H2,(H,21,26)/t12-,13+,16-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 415.53 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 11919346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).