N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide

C12H15N3O2S — CID 135519959

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide
SMILESOc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C12H15N3O2S/c16-11-3-1-10(2-4-11)9-13-14-12(18)15-5-7-17-8-6-15/h1-4,9,16H,5-8H2,(H,14,18)/b13-9+
InChIKeySHMGGXYUEGWCJF-UKTHLTGXSA-N
MW265.34 g/mol
LogP0.93
Rot. Bonds2

About N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide (PubChem CID 135519959) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide
PubChem CID135519959
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide
SMILESOc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C12H15N3O2S/c16-11-3-1-10(2-4-11)9-13-14-12(18)15-5-7-17-8-6-15/h1-4,9,16H,5-8H2,(H,14,18)/b13-9+
InChIKeySHMGGXYUEGWCJF-UKTHLTGXSA-N
XLogP0.93
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135501957
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135510251
1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 135521468
4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide
CID 136504217
N-[(E)-(4-hydroxyphenyl)methyleneamino]piperazine-1-carbothioamide
CID 136245029
4-hydroxybenzaldehyde N-allylthiosemicarbazone
CID 135459009
N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]morpholine-4-carbothioamide
CID 145979373
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]morpholine-4-carbothioamide
CID 145981851
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]morpholine-4-carbothioamide
CID 145988277
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]morpholine-4-carbothioamide
CID 145989133
N-{[(2-Hydroxyphenyl)methylidene]amino}morpholine-4-carbothioamide
CID 145990861

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide (CID 135519959) is N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide is Oc1ccc(/C=N/NC(=S)N2CCOCC2)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide?
The InChIKey is SHMGGXYUEGWCJF-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15N3O2S/c16-11-3-1-10(2-4-11)9-13-14-12(18)15-5-7-17-8-6-15/h1-4,9,16H,5-8H2,(H,14,18)/b13-9+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide has a molecular weight of 265.34 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]morpholine-4-carbothioamide is sourced from PubChem (CID 135519959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).