1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H25N4O3S+ — CID 135849463

IUPAC1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCOc1cc(/C=N/NC(=S)NCC[NH+]2CCOCC2)ccc1O
InChIInChI=1S/C16H24N4O3S/c1-2-23-15-11-13(3-4-14(15)21)12-18-19-16(24)17-5-6-20-7-9-22-10-8-20/h3-4,11-12,21H,2,5-10H2,1H3,(H2,17,19,24)/p+1/b18-12+
InChIKeyYIXPHQOZKWUCBE-LDADJPATSA-O
MW353.47 g/mol
LogP-0.50
Rot. Bonds7

About 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 135849463) has the molecular formula C16H25N4O3S+ and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID135849463
Molecular FormulaC16H25N4O3S+
Molecular Weight353.47 g/mol
Exact Mass353.16
IUPAC Name1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCOc1cc(/C=N/NC(=S)NCC[NH+]2CCOCC2)ccc1O
InChIInChI=1S/C16H24N4O3S/c1-2-23-15-11-13(3-4-14(15)21)12-18-19-16(24)17-5-6-20-7-9-22-10-8-20/h3-4,11-12,21H,2,5-10H2,1H3,(H2,17,19,24)/p+1/b18-12+
InChIKeyYIXPHQOZKWUCBE-LDADJPATSA-O
XLogP-0.50
TPSA79.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 7934102
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135817713
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 9411414
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 135849463) is 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CCOc1cc(/C=N/NC(=S)NCC[NH+]2CCOCC2)ccc1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is YIXPHQOZKWUCBE-LDADJPATSA-O. The full InChI is InChI=1S/C16H24N4O3S/c1-2-23-15-11-13(3-4-14(15)21)12-18-19-16(24)17-5-6-20-7-9-22-10-8-20/h3-4,11-12,21H,2,5-10H2,1H3,(H2,17,19,24)/p+1/b18-12+.
What are the key properties of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 353.47 g/mol, XLogP of -0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 135849463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).