1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea

C11H15N3O3S — CID 135730853

IUPAC1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(O)c(O)c(OC)c1
InChIInChI=1S/C11H15N3O3S/c1-3-12-11(18)14-13-6-7-4-8(15)10(16)9(5-7)17-2/h4-6,15-16H,3H2,1-2H3,(H2,12,14,18)/b13-6+
InChIKeyJLIRBHSUELDXLI-AWNIVKPZSA-N
MW269.33 g/mol
LogP0.92
Rot. Bonds4

About 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 135730853) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID135730853
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(O)c(O)c(OC)c1
InChIInChI=1S/C11H15N3O3S/c1-3-12-11(18)14-13-6-7-4-8(15)10(16)9(5-7)17-2/h4-6,15-16H,3H2,1-2H3,(H2,12,14,18)/b13-6+
InChIKeyJLIRBHSUELDXLI-AWNIVKPZSA-N
XLogP0.92
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3582304
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135615690
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
CID 135460232

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea (CID 135730853) is 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc(O)c(O)c(OC)c1.
What is the InChIKey of 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is JLIRBHSUELDXLI-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-3-12-11(18)14-13-6-7-4-8(15)10(16)9(5-7)17-2/h4-6,15-16H,3H2,1-2H3,(H2,12,14,18)/b13-6+.
What are the key properties of 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 269.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 135730853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).