[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

C17H19N3O2S — CID 6872597

IUPAC[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C17H19N3O2S/c1-12-3-5-13(6-4-12)11-22-15-8-7-14(9-16(15)21-2)10-19-20-17(18)23/h3-10H,11H2,1-2H3,(H3,18,20,23)/b19-10+
InChIKeyXYKOWDNGXCUZBU-VXLYETTFSA-N
MW329.43 g/mol
LogP2.75
Rot. Bonds6

About [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 6872597) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID6872597
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C17H19N3O2S/c1-12-3-5-13(6-4-12)11-22-15-8-7-14(9-16(15)21-2)10-19-20-17(18)23/h3-10H,11H2,1-2H3,(H3,18,20,23)/b19-10+
InChIKeyXYKOWDNGXCUZBU-VXLYETTFSA-N
XLogP2.75
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
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'}

Analyze [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea with MolForge

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Related Compounds

4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
N'-[(Z)-(3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}phenyl)methylidene]acetohydrazide
CID 25237262
[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]urea
CID 9795610
[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]thiourea
CID 9817562
[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5332225
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
{[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]amino}methylthiomethane-1-thione
CID 6893971
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 44315200
[(E)-[(3-cyclopentyloxy-4-methoxyphenyl)-phenylmethylidene]amino]urea
CID 44315529
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860825
(2E)-2-{3-[2-(4-methylphenoxy)ethoxy]benzylidene}hydrazinecarboxamide
CID 9600675

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (CID 6872597) is [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C)cc1.
What is the InChIKey of [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is XYKOWDNGXCUZBU-VXLYETTFSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-3-5-13(6-4-12)11-22-15-8-7-14(9-16(15)21-2)10-19-20-17(18)23/h3-10H,11H2,1-2H3,(H3,18,20,23)/b19-10+.
What are the key properties of [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 329.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6872597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).