1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea

C15H19N3OS — CID 135520594

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C15H19N3OS/c19-13-5-2-10(3-6-13)9-16-18-15(20)17-14-8-11-1-4-12(14)7-11/h2-3,5-6,9,11-12,14,19H,1,4,7-8H2,(H2,17,18,20)/b16-9+
InChIKeyRRAVVVWWUCHATP-CXUHLZMHSA-N
MW289.40 g/mol
LogP2.38
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135520594) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135520594
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C15H19N3OS/c19-13-5-2-10(3-6-13)9-16-18-15(20)17-14-8-11-1-4-12(14)7-11/h2-3,5-6,9,11-12,14,19H,1,4,7-8H2,(H2,17,18,20)/b16-9+
InChIKeyRRAVVVWWUCHATP-CXUHLZMHSA-N
XLogP2.38
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
N1-bicyclo[2.2.1]hept-2-yl-2-(4-hydroxy-3-methoxybenzylidene)hydrazine-1-carbothioamide
CID 135520581
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
N1-bicyclo[2.2.1]hept-2-yl-2-(4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9583379
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-ethoxybenzylidene)hydrazine-1-carbothioamide
CID 9583313
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
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136502285
1-cyclohexyl-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135520036

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea (CID 135520594) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea is Oc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is RRAVVVWWUCHATP-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-13-5-2-10(3-6-13)9-16-18-15(20)17-14-8-11-1-4-12(14)7-11/h2-3,5-6,9,11-12,14,19H,1,4,7-8H2,(H2,17,18,20)/b16-9+.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 289.40 g/mol, XLogP of 2.38, 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]heptanyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135520594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).