1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea

C13H15N3S — CID 21409353

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
SMILESS=C(Nc1ccncc1)NC1CC2C=CC1C2
InChIInChI=1S/C13H15N3S/c17-13(15-11-3-5-14-6-4-11)16-12-8-9-1-2-10(12)7-9/h1-6,9-10,12H,7-8H2,(H2,14,15,16,17)
InChIKeyBPVSOZYQIKLYGJ-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.33
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea (PubChem CID 21409353) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
PubChem CID21409353
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
SMILESS=C(Nc1ccncc1)NC1CC2C=CC1C2
InChIInChI=1S/C13H15N3S/c17-13(15-11-3-5-14-6-4-11)16-12-8-9-1-2-10(12)7-9/h1-6,9-10,12H,7-8H2,(H2,14,15,16,17)
InChIKeyBPVSOZYQIKLYGJ-UHFFFAOYSA-N
XLogP2.33
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-pyridin-4-ylthiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea (CID 21409353) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea is S=C(Nc1ccncc1)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea?
The InChIKey is BPVSOZYQIKLYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c17-13(15-11-3-5-14-6-4-11)16-12-8-9-1-2-10(12)7-9/h1-6,9-10,12H,7-8H2,(H2,14,15,16,17).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea has a molecular weight of 245.35 g/mol, XLogP of 2.33, 2 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]hept-5-enyl)-3-pyridin-4-ylthiourea is sourced from PubChem (CID 21409353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).