[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea

C10H13N3O2S — CID 135555015

IUPAC[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(N)=S)ccc1O
InChIInChI=1S/C10H13N3O2S/c1-2-15-9-5-7(3-4-8(9)14)6-12-13-10(11)16/h3-6,14H,2H2,1H3,(H3,11,13,16)/b12-6+
InChIKeyCFEVJBPVXXAVRL-WUXMJOGZSA-N
MW239.30 g/mol
LogP0.96
Rot. Bonds4

About [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea

[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135555015) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135555015
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(N)=S)ccc1O
InChIInChI=1S/C10H13N3O2S/c1-2-15-9-5-7(3-4-8(9)14)6-12-13-10(11)16/h3-6,14H,2H2,1H3,(H3,11,13,16)/b12-6+
InChIKeyCFEVJBPVXXAVRL-WUXMJOGZSA-N
XLogP0.96
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]undecanamide
CID 135684070

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea (CID 135555015) is [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea is CCOc1cc(/C=N/NC(N)=S)ccc1O.
What is the InChIKey of [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is CFEVJBPVXXAVRL-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-2-15-9-5-7(3-4-8(9)14)6-12-13-10(11)16/h3-6,14H,2H2,1H3,(H3,11,13,16)/b12-6+.
What are the key properties of [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 239.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135555015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).