1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea

C14H16N4OS — CID 2803205

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESO=C(NNC(=S)NC1CC2C=CC1C2)c1cccnc1
InChIInChI=1S/C14H16N4OS/c19-13(11-2-1-5-15-8-11)17-18-14(20)16-12-7-9-3-4-10(12)6-9/h1-5,8-10,12H,6-7H2,(H,17,19)(H2,16,18,20)
InChIKeyASJKZPIBOOENIN-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.16
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea (PubChem CID 2803205) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea
PubChem CID2803205
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESO=C(NNC(=S)NC1CC2C=CC1C2)c1cccnc1
InChIInChI=1S/C14H16N4OS/c19-13(11-2-1-5-15-8-11)17-18-14(20)16-12-7-9-3-4-10(12)6-9/h1-5,8-10,12H,6-7H2,(H,17,19)(H2,16,18,20)
InChIKeyASJKZPIBOOENIN-UHFFFAOYSA-N
XLogP1.16
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(pyridine-3-carbonylamino)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea (CID 2803205) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea is O=C(NNC(=S)NC1CC2C=CC1C2)c1cccnc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea?
The InChIKey is ASJKZPIBOOENIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-13(11-2-1-5-15-8-11)17-18-14(20)16-12-7-9-3-4-10(12)6-9/h1-5,8-10,12H,6-7H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea has a molecular weight of 288.38 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(pyridine-3-carbonylamino)thiourea is sourced from PubChem (CID 2803205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).