1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea

C13H22N2S — CID 20649942

IUPAC1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea
SMILESCCCCNC(=S)NC1CC2C=CC1CC2
InChIInChI=1S/C13H22N2S/c1-2-3-8-14-13(16)15-12-9-10-4-6-11(12)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3,(H2,14,15,16)
InChIKeyNSSDZUQGXISGMI-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.61
Rot. Bonds4

About 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea

1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea (PubChem CID 20649942) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea
PubChem CID20649942
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea
SMILESCCCCNC(=S)NC1CC2C=CC1CC2
InChIInChI=1S/C13H22N2S/c1-2-3-8-14-13(16)15-12-9-10-4-6-11(12)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3,(H2,14,15,16)
InChIKeyNSSDZUQGXISGMI-UHFFFAOYSA-N
XLogP2.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea (CID 20649942) is 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea is CCCCNC(=S)NC1CC2C=CC1CC2.
What is the InChIKey of 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea?
The InChIKey is NSSDZUQGXISGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-2-3-8-14-13(16)15-12-9-10-4-6-11(12)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea?
1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea has a molecular weight of 238.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.2]oct-5-enyl)-3-butylthiourea is sourced from PubChem (CID 20649942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).