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

C16H22N2OS — CID 2809371

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NC1CC2CCC1C2
InChIInChI=1S/C16H22N2OS/c1-2-19-15-6-4-3-5-13(15)17-16(20)18-14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H2,17,18,20)
InChIKeyAIWJTJUBCUJDJF-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.56
Rot. Bonds4

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

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea (PubChem CID 2809371) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea
PubChem CID2809371
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NC1CC2CCC1C2
InChIInChI=1S/C16H22N2OS/c1-2-19-15-6-4-3-5-13(15)17-16(20)18-14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H2,17,18,20)
InChIKeyAIWJTJUBCUJDJF-UHFFFAOYSA-N
XLogP3.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethoxyphenyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea (CID 2809371) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea?
The InChIKey is AIWJTJUBCUJDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-19-15-6-4-3-5-13(15)17-16(20)18-14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea has a molecular weight of 290.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 2809371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).