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

C13H23N3O2S2 — CID 17376322

IUPACN-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)NC2CC3CCC2C3)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)
InChIKeySJVGEJSXUISJDM-UHFFFAOYSA-N
MW317.48 g/mol
LogP0.63
Rot. Bonds2

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

N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 17376322) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID17376322
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)NC2CC3CCC2C3)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)
InChIKeySJVGEJSXUISJDM-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide (CID 17376322) is N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide is CS(=O)(=O)N1CCN(C(=S)NC2CC3CCC2C3)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is SJVGEJSXUISJDM-UHFFFAOYSA-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).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide?
N-(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-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 17376322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).