N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide

C14H19N3O2S — CID 135484939

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide
SMILESCOc1ccc(O)c(/C=N/NC(=S)N2CCCCC2)c1
InChIInChI=1S/C14H19N3O2S/c1-19-12-5-6-13(18)11(9-12)10-15-16-14(20)17-7-3-2-4-8-17/h5-6,9-10,18H,2-4,7-8H2,1H3,(H,16,20)/b15-10+
InChIKeyZZLKTDDOQDUTNM-XNTDXEJSSA-N
MW293.39 g/mol
LogP2.10
Rot. Bonds3

About N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide (PubChem CID 135484939) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide
PubChem CID135484939
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide
SMILESCOc1ccc(O)c(/C=N/NC(=S)N2CCCCC2)c1
InChIInChI=1S/C14H19N3O2S/c1-19-12-5-6-13(18)11(9-12)10-15-16-14(20)17-7-3-2-4-8-17/h5-6,9-10,18H,2-4,7-8H2,1H3,(H,16,20)/b15-10+
InChIKeyZZLKTDDOQDUTNM-XNTDXEJSSA-N
XLogP2.10
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

Phenyl-thioacetic acid [1-(2-hydroxy-5-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 136029185
1-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584574
4-methoxy-2-[(E)-piperidin-1-yliminomethyl]phenol
CID 135614927
2-Hydroxy-5-methoxybenzaldehyde N-ethylthiosemicarbazone
CID 135484933
1-[[(E)-(6-keto-3-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenethyl-thiourea
CID 135676313
3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 146562872
4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 146562971
1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxy-phenyl)methyleneamino]thiourea
CID 135484935
3-[(E)-1-(2-hydroxy-5-methoxy-phenyl)ethylideneamino]-1,1-dimethyl-thiourea
CID 135493994
[(E)-[(2,5-dimethoxyphenyl)methylidene]amino]thiourea
CID 7695075
3-(2-hydroxy-5-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 172454223
1-[(E)-1-(2-hydroxy-5-methoxy-phenyl)ethylideneamino]-3-methyl-thiourea
CID 135493993

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide (CID 135484939) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide is COc1ccc(O)c(/C=N/NC(=S)N2CCCCC2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide?
The InChIKey is ZZLKTDDOQDUTNM-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-19-12-5-6-13(18)11(9-12)10-15-16-14(20)17-7-3-2-4-8-17/h5-6,9-10,18H,2-4,7-8H2,1H3,(H,16,20)/b15-10+.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide has a molecular weight of 293.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide is sourced from PubChem (CID 135484939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).