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

C13H16ClN3O2S — CID 19618018

IUPAC[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC
InChIInChI=1S/C13H16ClN3O2S/c1-3-5-19-12-10(14)6-9(7-11(12)18-4-2)8-16-17-13(15)20/h3,6-8H,1,4-5H2,2H3,(H3,15,17,20)/b16-8+
InChIKeyWMFIAIDUDKFYHH-LZYBPNLTSA-N
MW313.81 g/mol
LogP2.47
Rot. Bonds7

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

[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea (PubChem CID 19618018) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is [(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
PubChem CID19618018
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC
InChIInChI=1S/C13H16ClN3O2S/c1-3-5-19-12-10(14)6-9(7-11(12)18-4-2)8-16-17-13(15)20/h3,6-8H,1,4-5H2,2H3,(H3,15,17,20)/b16-8+
InChIKeyWMFIAIDUDKFYHH-LZYBPNLTSA-N
XLogP2.47
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.47
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)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126324368
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 168532842
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228
[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]urea
CID 168532862
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
CID 5026063

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea (CID 19618018) is [(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)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-enoxyphenyl)methylideneamino]thiourea?
The InChIKey is WMFIAIDUDKFYHH-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-3-5-19-12-10(14)6-9(7-11(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)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea has a molecular weight of 313.81 g/mol, XLogP of 2.47, 7 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-enoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 19618018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).