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

C15H17N3OS — CID 136952856

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N\NC(=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)/b16-9-
InChIKeyAAIIZTWLPBIJGA-SXGWCWSVSA-N
MW287.39 g/mol
LogP2.15
Rot. Bonds3

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 136952856) 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-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID136952856
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N\NC(=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)/b16-9-
InChIKeyAAIIZTWLPBIJGA-SXGWCWSVSA-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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Related Compounds

N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 135488769
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
N1-bicyclo[2.2.1]hept-2-yl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520593
N1-bicyclo[2.2.1]hept-2-yl-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520594
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520573
3-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 9729029
4-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135562887
Hydrazinecarbothioamide, N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-
CID 2803708
Hydrazinecarbothioamide, 2-[(2,5-dihydroxyphenyl)methylene]-N-(3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl)-
CID 3553915
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520604

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 136952856) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1/C=N\NC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is AAIIZTWLPBIJGA-SXGWCWSVSA-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)/b16-9-.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(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-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 136952856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).