1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea

C15H20N4OS — CID 93011687

IUPAC1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)N[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N4OS/c20-13-3-1-2-11(8-13)9-16-18-15(21)17-14-10-19-6-4-12(14)5-7-19/h1-3,8-9,12,14,20H,4-7,10H2,(H2,17,18,21)/b16-9+/t14-/m1/s1
InChIKeyLYFOAKWCOZKQFD-BRYYZUPOSA-N
MW304.42 g/mol
LogP1.28
Rot. Bonds3

About 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea

1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 93011687) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
PubChem CID93011687
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)N[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N4OS/c20-13-3-1-2-11(8-13)9-16-18-15(21)17-14-10-19-6-4-12(14)5-7-19/h1-3,8-9,12,14,20H,4-7,10H2,(H2,17,18,21)/b16-9+/t14-/m1/s1
InChIKeyLYFOAKWCOZKQFD-BRYYZUPOSA-N
XLogP1.28
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
N-[(3-hydroxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 966794
1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 139033274
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 16748618
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
1-(2,4-dimethylphenyl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 85063930
(1R,6S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 5406214
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
CID 67845595
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 94833488

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea (CID 93011687) is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea is Oc1cccc(/C=N/NC(=S)N[C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is LYFOAKWCOZKQFD-BRYYZUPOSA-N. The full InChI is InChI=1S/C15H20N4OS/c20-13-3-1-2-11(8-13)9-16-18-15(21)17-14-10-19-6-4-12(14)5-7-19/h1-3,8-9,12,14,20H,4-7,10H2,(H2,17,18,21)/b16-9+/t14-/m1/s1.
What are the key properties of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 304.42 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 93011687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).