1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea

C12H20N2S — CID 20649936

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea
SMILESCCCCNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C12H20N2S/c1-2-3-6-13-12(15)14-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,15)
InChIKeyVWTWTSMJPXALFK-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.22
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea (PubChem CID 20649936) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea
PubChem CID20649936
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea
SMILESCCCCNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C12H20N2S/c1-2-3-6-13-12(15)14-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,15)
InChIKeyVWTWTSMJPXALFK-UHFFFAOYSA-N
XLogP2.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.22
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[2.2.1]hept-5-enyl)-3-butylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea (CID 20649936) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea is CCCCNC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea?
The InChIKey is VWTWTSMJPXALFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-2-3-6-13-12(15)14-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea has a molecular weight of 224.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-butylthiourea is sourced from PubChem (CID 20649936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).