[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea

C10H12ClN3O2S — CID 4542145

IUPAC[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)cc(Cl)c1O
InChIInChI=1S/C10H12ClN3O2S/c1-2-16-8-4-6(3-7(11)9(8)15)5-13-14-10(12)17/h3-5,15H,2H2,1H3,(H3,12,14,17)
InChIKeyWGDMYKDDQXGOIS-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.61
Rot. Bonds4

About [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea

[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 4542145) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID4542145
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)cc(Cl)c1O
InChIInChI=1S/C10H12ClN3O2S/c1-2-16-8-4-6(3-7(11)9(8)15)5-13-14-10(12)17/h3-5,15H,2H2,1H3,(H3,12,14,17)
InChIKeyWGDMYKDDQXGOIS-UHFFFAOYSA-N
XLogP1.61
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.61
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

[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137160364
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789438
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137085188
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
4-tert-butyl-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135582484

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea (CID 4542145) is [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea is CCOc1cc(C=NNC(N)=S)cc(Cl)c1O.
What is the InChIKey of [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is WGDMYKDDQXGOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-2-16-8-4-6(3-7(11)9(8)15)5-13-14-10(12)17/h3-5,15H,2H2,1H3,(H3,12,14,17).
What are the key properties of [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 273.75 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4542145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).