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

C16H24N4O3S — CID 135519866

IUPAC1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIInChI=1S/C16H24N4O3S/c1-2-23-14-5-3-4-13(15(14)21)12-18-19-16(24)17-6-7-20-8-10-22-11-9-20/h3-5,12,21H,2,6-11H2,1H3,(H2,17,19,24)/b18-12+
InChIKeyKINSNCSRJDZESF-LDADJPATSA-N
MW352.46 g/mol
LogP0.92
Rot. Bonds7

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

1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 135519866) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID135519866
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIInChI=1S/C16H24N4O3S/c1-2-23-14-5-3-4-13(15(14)21)12-18-19-16(24)17-6-7-20-8-10-22-11-9-20/h3-5,12,21H,2,6-11H2,1H3,(H2,17,19,24)/b18-12+
InChIKeyKINSNCSRJDZESF-LDADJPATSA-N
XLogP0.92
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
1-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9653705
1-[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
2-((E)-{[3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)-6-methoxyphenol
CID 135613834
1-butyl-3-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135676295
1-(2-morpholin-4-ylethyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902868
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135521471
1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906714
(E)-2-ethoxy-4-(((3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl)imino)methyl)phenol
CID 135490165
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135521472
4-Hydroxy-3-methoxybenzaldehyde N-ethylthiosemicarbazone
CID 135683319
2-Hydroxy-3-methoxybenzaldehyde N-ethylthiosemicarbazone
CID 135717387

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 135519866) is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is CCOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is KINSNCSRJDZESF-LDADJPATSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-2-23-14-5-3-4-13(15(14)21)12-18-19-16(24)17-6-7-20-8-10-22-11-9-20/h3-5,12,21H,2,6-11H2,1H3,(H2,17,19,24)/b18-12+.
What are the key properties of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 352.46 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 135519866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).