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

C13H23N3O2S2 — CID 40647773

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C13H23N3O2S2/c1-20(17,18)16-6-4-15(5-7-16)13(19)14-12-9-10-2-3-11(12)8-10/h10-12H,2-9H2,1H3,(H,14,19)/t10-,11+,12-/m0/s1
InChIKeySJVGEJSXUISJDM-TUAOUCFPSA-N
MW317.48 g/mol
LogP0.63
Rot. Bonds2

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

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 40647773) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID40647773
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C13H23N3O2S2/c1-20(17,18)16-6-4-15(5-7-16)13(19)14-12-9-10-2-3-11(12)8-10/h10-12H,2-9H2,1H3,(H,14,19)/t10-,11+,12-/m0/s1
InChIKeySJVGEJSXUISJDM-TUAOUCFPSA-N
XLogP0.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 50.63
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-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
CID 1532703
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide
CID 6559565
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium
CID 6942196
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium
CID 7271009
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
CID 7325610
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
CID 7325612
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide
CID 7942150
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide
CID 7942153
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium
CID 11860014
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium
CID 11892914
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
CID 11897634
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
CID 11897635

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide (CID 40647773) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide is CS(=O)(=O)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-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is SJVGEJSXUISJDM-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-20(17,18)16-6-4-15(5-7-16)13(19)14-12-9-10-2-3-11(12)8-10/h10-12H,2-9H2,1H3,(H,14,19)/t10-,11+,12-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 317.48 g/mol, XLogP of 0.63, 2 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-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 40647773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).