1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea

C15H17N3OS — CID 2803708

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C15H17N3OS/c19-14-4-2-1-3-12(14)9-16-18-15(20)17-13-8-10-5-6-11(13)7-10/h1-6,9-11,13,19H,7-8H2,(H2,17,18,20)
InChIKeyAAIIZTWLPBIJGA-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.15
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 2803708) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID2803708
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C15H17N3OS/c19-14-4-2-1-3-12(14)9-16-18-15(20)17-13-8-10-5-6-11(13)7-10/h1-6,9-11,13,19H,7-8H2,(H2,17,18,20)
InChIKeyAAIIZTWLPBIJGA-UHFFFAOYSA-N
XLogP2.15
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea (CID 2803708) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1C=NNC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is AAIIZTWLPBIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-14-4-2-1-3-12(14)9-16-18-15(20)17-13-8-10-5-6-11(13)7-10/h1-6,9-11,13,19H,7-8H2,(H2,17,18,20).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 287.39 g/mol, XLogP of 2.15, 3 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-[(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2803708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).