1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C24H32N4O3S — CID 110508421

IUPAC1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H32N4O3S/c1-3-30-23-16-21(8-9-22(23)31-18-20-6-4-19(2)5-7-20)17-26-27-24(32)25-10-11-28-12-14-29-15-13-28/h4-9,16-17H,3,10-15,18H2,1-2H3,(H2,25,27,32)/b26-17+
InChIKeyTYAJAHUKPZETTQ-YZSQISJMSA-N
MW456.61 g/mol
LogP3.10
Rot. Bonds10

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

1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 110508421) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID110508421
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H32N4O3S/c1-3-30-23-16-21(8-9-22(23)31-18-20-6-4-19(2)5-7-20)17-26-27-24(32)25-10-11-28-12-14-29-15-13-28/h4-9,16-17H,3,10-15,18H2,1-2H3,(H2,25,27,32)/b26-17+
InChIKeyTYAJAHUKPZETTQ-YZSQISJMSA-N
XLogP3.10
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469
4-[[2-ethoxy-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid;hydrochloride
CID 163329179
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508462
[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 5235420
2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 6038027
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737
[2-methoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 6251288
N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 8902389

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 110508421) is 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is CCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is TYAJAHUKPZETTQ-YZSQISJMSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-3-30-23-16-21(8-9-22(23)31-18-20-6-4-19(2)5-7-20)17-26-27-24(32)25-10-11-28-12-14-29-15-13-28/h4-9,16-17H,3,10-15,18H2,1-2H3,(H2,25,27,32)/b26-17+.
What are the key properties of 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 456.61 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 110508421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).