1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea

C11H20N2O2S2 — CID 48839849

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea
SMILESCS(=O)(=O)CCNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C11H20N2O2S2/c1-17(14,15)5-4-12-11(16)13-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H2,12,13,16)
InChIKeyVUELJJOLLCVMKJ-UHFFFAOYSA-N
MW276.43 g/mol
LogP0.68
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea (PubChem CID 48839849) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea
PubChem CID48839849
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea
SMILESCS(=O)(=O)CCNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C11H20N2O2S2/c1-17(14,15)5-4-12-11(16)13-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H2,12,13,16)
InChIKeyVUELJJOLLCVMKJ-UHFFFAOYSA-N
XLogP0.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
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 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea (CID 48839849) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea is CS(=O)(=O)CCNC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea?
The InChIKey is VUELJJOLLCVMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-17(14,15)5-4-12-11(16)13-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H2,12,13,16).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea has a molecular weight of 276.43 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylsulfonylethyl)thiourea is sourced from PubChem (CID 48839849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).