[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea

C13H14ClN3O2S — CID 20846963

IUPAC[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
SMILESC#CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC
InChIInChI=1S/C13H14ClN3O2S/c1-3-5-19-12-10(14)6-9(7-11(12)18-4-2)8-16-17-13(15)20/h1,6-8H,4-5H2,2H3,(H3,15,17,20)/b16-8+
InChIKeyLQCYBUWJTJRDEK-LZYBPNLTSA-N
MW311.79 g/mol
LogP1.92
Rot. Bonds6

About [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea

[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea (PubChem CID 20846963) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
PubChem CID20846963
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
SMILESC#CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC
InChIInChI=1S/C13H14ClN3O2S/c1-3-5-19-12-10(14)6-9(7-11(12)18-4-2)8-16-17-13(15)20/h1,6-8H,4-5H2,2H3,(H3,15,17,20)/b16-8+
InChIKeyLQCYBUWJTJRDEK-LZYBPNLTSA-N
XLogP1.92
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea (CID 20846963) is [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea is C#CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC.
What is the InChIKey of [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The InChIKey is LQCYBUWJTJRDEK-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-3-5-19-12-10(14)6-9(7-11(12)18-4-2)8-16-17-13(15)20/h1,6-8H,4-5H2,2H3,(H3,15,17,20)/b16-8+.
What are the key properties of [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea has a molecular weight of 311.79 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 20846963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).