1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

C12H17N3O4S — CID 135689909

IUPAC1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1cc(O)c(O)c(OC)c1
InChIInChI=1S/C12H17N3O4S/c1-18-4-3-13-12(20)15-14-7-8-5-9(16)11(17)10(6-8)19-2/h5-7,16-17H,3-4H2,1-2H3,(H2,13,15,20)/b14-7+
InChIKeyWWOVZGXEBOTQOY-VGOFMYFVSA-N
MW299.35 g/mol
LogP0.55
Rot. Bonds6

About 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 135689909) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID135689909
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1cc(O)c(O)c(OC)c1
InChIInChI=1S/C12H17N3O4S/c1-18-4-3-13-12(20)15-14-7-8-5-9(16)11(17)10(6-8)19-2/h5-7,16-17H,3-4H2,1-2H3,(H2,13,15,20)/b14-7+
InChIKeyWWOVZGXEBOTQOY-VGOFMYFVSA-N
XLogP0.55
TPSA95.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
CID 135460232
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 135689909) is 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=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-(2-methoxyethyl)thiourea?
The InChIKey is WWOVZGXEBOTQOY-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-18-4-3-13-12(20)15-14-7-8-5-9(16)11(17)10(6-8)19-2/h5-7,16-17H,3-4H2,1-2H3,(H2,13,15,20)/b14-7+.
What are the key properties of 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 299.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 135689909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).