1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

C18H21N3OS — CID 136948132

IUPAC1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1ccccc1/C=N\NC(=S)NC1CC2CC1C1C=CCC21
InChIInChI=1S/C18H21N3OS/c22-17-7-2-1-4-11(17)10-19-21-18(23)20-16-9-12-8-15(16)14-6-3-5-13(12)14/h1-4,6-7,10,12-16,22H,5,8-9H2,(H2,20,21,23)/b19-10-
InChIKeyBBLRKWHKAFHADR-GRSHGNNSSA-N
MW327.45 g/mol
LogP2.79
Rot. Bonds3

About 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea

1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (PubChem CID 136948132) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
PubChem CID136948132
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
SMILESOc1ccccc1/C=N\NC(=S)NC1CC2CC1C1C=CCC21
InChIInChI=1S/C18H21N3OS/c22-17-7-2-1-4-11(17)10-19-21-18(23)20-16-9-12-8-15(16)14-6-3-5-13(12)14/h1-4,6-7,10,12-16,22H,5,8-9H2,(H2,20,21,23)/b19-10-
InChIKeyBBLRKWHKAFHADR-GRSHGNNSSA-N
XLogP2.79
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.79
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

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
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
2-[(2-hydroxyphenyl)methylene]-N-tricyclo[5.2.1.0~2,6~]dec-4-en-8-yl-1-hydrazinecarbothioamide
CID 135520596
2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-tricyclo[5.2.1.0~2,6~]dec-4-en-8-yl-1-hydrazinecarbothioamide
CID 135520597
1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea
CID 135533444
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 135502272
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136952856
(E)-2-[3-(tert-Butyl)-2-hydroxybenzylidene]-N-cyclohexylhydrazine-1-carbothioamide
CID 139088656

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The IUPAC name of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea (CID 136948132) is 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea.
What is the SMILES notation for 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The canonical SMILES for 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is Oc1ccccc1/C=N\NC(=S)NC1CC2CC1C1C=CCC21.
What is the InChIKey of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
The InChIKey is BBLRKWHKAFHADR-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-17-7-2-1-4-11(17)10-19-21-18(23)20-16-9-12-8-15(16)14-6-3-5-13(12)14/h1-4,6-7,10,12-16,22H,5,8-9H2,(H2,20,21,23)/b19-10-.
What are the key properties of 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea?
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea has a molecular weight of 327.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is sourced from PubChem (CID 136948132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).