1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H25N4O3S+ — CID 135689874

IUPAC1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCOc1ccc(O)c(/C(C)=N/NC(=S)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C16H24N4O3S/c1-12(14-11-13(22-2)3-4-15(14)21)18-19-16(24)17-5-6-20-7-9-23-10-8-20/h3-4,11,21H,5-10H2,1-2H3,(H2,17,19,24)/p+1/b18-12+
InChIKeyJKRJSPAHDPFTDC-LDADJPATSA-O
MW353.47 g/mol
LogP-0.50
Rot. Bonds6

About 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 135689874) has the molecular formula C16H25N4O3S+ and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID135689874
Molecular FormulaC16H25N4O3S+
Molecular Weight353.47 g/mol
Exact Mass353.16
IUPAC Name1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCOc1ccc(O)c(/C(C)=N/NC(=S)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C16H24N4O3S/c1-12(14-11-13(22-2)3-4-15(14)21)18-19-16(24)17-5-6-20-7-9-23-10-8-20/h3-4,11,21H,5-10H2,1-2H3,(H2,17,19,24)/p+1/b18-12+
InChIKeyJKRJSPAHDPFTDC-LDADJPATSA-O
XLogP-0.50
TPSA79.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
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_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

1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide
CID 7332467
1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934238
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135751899
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
CID 9216820
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
2-(4-hydroxy-3-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 71598518
1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689852
ethyl N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]carbamate
CID 135758776

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 135689874) is 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is COc1ccc(O)c(/C(C)=N/NC(=S)NCC[NH+]2CCOCC2)c1.
What is the InChIKey of 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is JKRJSPAHDPFTDC-LDADJPATSA-O. The full InChI is InChI=1S/C16H24N4O3S/c1-12(14-11-13(22-2)3-4-15(14)21)18-19-16(24)17-5-6-20-7-9-23-10-8-20/h3-4,11,21H,5-10H2,1-2H3,(H2,17,19,24)/p+1/b18-12+.
What are the key properties of 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 353.47 g/mol, XLogP of -0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 135689874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).