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

C15H20N2OS — CID 2809357

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC1CC2CCC1C2
InChIInChI=1S/C15H20N2OS/c1-18-14-5-3-2-4-12(14)16-15(19)17-13-9-10-6-7-11(13)8-10/h2-5,10-11,13H,6-9H2,1H3,(H2,16,17,19)
InChIKeyYLODUWWXUHSXKV-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.17
Rot. Bonds3

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

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea (PubChem CID 2809357) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea
PubChem CID2809357
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC1CC2CCC1C2
InChIInChI=1S/C15H20N2OS/c1-18-14-5-3-2-4-12(14)16-15(19)17-13-9-10-6-7-11(13)8-10/h2-5,10-11,13H,6-9H2,1H3,(H2,16,17,19)
InChIKeyYLODUWWXUHSXKV-UHFFFAOYSA-N
XLogP3.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.17
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-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea (CID 2809357) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea?
The InChIKey is YLODUWWXUHSXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-18-14-5-3-2-4-12(14)16-15(19)17-13-9-10-6-7-11(13)8-10/h2-5,10-11,13H,6-9H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methoxyphenyl)thiourea has a molecular weight of 276.40 g/mol, XLogP of 3.17, 3 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-methoxyphenyl)thiourea is sourced from PubChem (CID 2809357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).