1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea

C13H16BrN3OS — CID 4547863

IUPAC1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESC=CCOc1ccc(Br)cc1C=NNC(=S)NCC
InChIInChI=1S/C13H16BrN3OS/c1-3-7-18-12-6-5-11(14)8-10(12)9-16-17-13(19)15-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H2,15,17,19)
InChIKeyZNQGTWIHNKPTIY-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.83
Rot. Bonds6

About 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 4547863) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID4547863
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESC=CCOc1ccc(Br)cc1C=NNC(=S)NCC
InChIInChI=1S/C13H16BrN3OS/c1-3-7-18-12-6-5-11(14)8-10(12)9-16-17-13(19)15-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H2,15,17,19)
InChIKeyZNQGTWIHNKPTIY-UHFFFAOYSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6276989
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4092508
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126321514
1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8988871
1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 110340920
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 8990212
N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366009
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea (CID 4547863) is 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea is C=CCOc1ccc(Br)cc1C=NNC(=S)NCC.
What is the InChIKey of 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is ZNQGTWIHNKPTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-7-18-12-6-5-11(14)8-10(12)9-16-17-13(19)15-4-2/h3,5-6,8-9H,1,4,7H2,2H3,(H2,15,17,19).
What are the key properties of 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 342.26 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 4547863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).