[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea

C13H16BrN3O2S — CID 19617604

IUPAC[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1cc(Br)c(/C=N/NC(N)=S)cc1OCC
InChIInChI=1S/C13H16BrN3O2S/c1-3-5-19-12-7-10(14)9(6-11(12)18-4-2)8-16-17-13(15)20/h3,6-8H,1,4-5H2,2H3,(H3,15,17,20)/b16-8+
InChIKeyCEPWGHHLPZPTCJ-LZYBPNLTSA-N
MW358.26 g/mol
LogP2.58
Rot. Bonds7

About [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea

[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea (PubChem CID 19617604) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
PubChem CID19617604
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1cc(Br)c(/C=N/NC(N)=S)cc1OCC
InChIInChI=1S/C13H16BrN3O2S/c1-3-5-19-12-7-10(14)9(6-11(12)18-4-2)8-16-17-13(15)20/h3,6-8H,1,4-5H2,2H3,(H3,15,17,20)/b16-8+
InChIKeyCEPWGHHLPZPTCJ-LZYBPNLTSA-N
XLogP2.58
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6276989
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
N-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methylaniline
CID 51415549
[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 168535716
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea (CID 19617604) is [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea is C=CCOc1cc(Br)c(/C=N/NC(N)=S)cc1OCC.
What is the InChIKey of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The InChIKey is CEPWGHHLPZPTCJ-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-3-5-19-12-7-10(14)9(6-11(12)18-4-2)8-16-17-13(15)20/h3,6-8H,1,4-5H2,2H3,(H3,15,17,20)/b16-8+.
What are the key properties of [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea has a molecular weight of 358.26 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 19617604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).