methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate

C18H19N3O4S — CID 135688760

IUPACmethyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCCOc1cc(/C=N/NC(=S)Nc2ccc(C(=O)OC)cc2)ccc1O
InChIInChI=1S/C18H19N3O4S/c1-3-25-16-10-12(4-9-15(16)22)11-19-21-18(26)20-14-7-5-13(6-8-14)17(23)24-2/h4-11,22H,3H2,1-2H3,(H2,20,21,26)/b19-11+
InChIKeyLXOVUQQPSXBKMU-YBFXNURJSA-N
MW373.43 g/mol
LogP2.90
Rot. Bonds6

About methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate

methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate (PubChem CID 135688760) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate
PubChem CID135688760
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCCOc1cc(/C=N/NC(=S)Nc2ccc(C(=O)OC)cc2)ccc1O
InChIInChI=1S/C18H19N3O4S/c1-3-25-16-10-12(4-9-15(16)22)11-19-21-18(26)20-14-7-5-13(6-8-14)17(23)24-2/h4-11,22H,3H2,1-2H3,(H2,20,21,26)/b19-11+
InChIKeyLXOVUQQPSXBKMU-YBFXNURJSA-N
XLogP2.90
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499320
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673769
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3883682
4-tert-butyl-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 923419
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135756954
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate (CID 135688760) is methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate is CCOc1cc(/C=N/NC(=S)Nc2ccc(C(=O)OC)cc2)ccc1O.
What is the InChIKey of methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The InChIKey is LXOVUQQPSXBKMU-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-25-16-10-12(4-9-15(16)22)11-19-21-18(26)20-14-7-5-13(6-8-14)17(23)24-2/h4-11,22H,3H2,1-2H3,(H2,20,21,26)/b19-11+.
What are the key properties of methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate?
methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate has a molecular weight of 373.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoate is sourced from PubChem (CID 135688760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).