[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea

C12H13Br2N3O2S — CID 168535716

IUPAC[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1c(OC)cc(C=NNC(N)=S)c(Br)c1Br
InChIInChI=1S/C12H13Br2N3O2S/c1-3-4-19-11-8(18-2)5-7(9(13)10(11)14)6-16-17-12(15)20/h3,5-6H,1,4H2,2H3,(H3,15,17,20)
InChIKeyHBAWFEBIGPSEJE-UHFFFAOYSA-N
MW423.13 g/mol
LogP2.95
Rot. Bonds6

About [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea

[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea (PubChem CID 168535716) has the molecular formula C12H13Br2N3O2S and a molecular weight of 423.13 g/mol. Its IUPAC name is [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
PubChem CID168535716
Molecular FormulaC12H13Br2N3O2S
Molecular Weight423.13 g/mol
Exact Mass420.91
IUPAC Name[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1c(OC)cc(C=NNC(N)=S)c(Br)c1Br
InChIInChI=1S/C12H13Br2N3O2S/c1-3-4-19-11-8(18-2)5-7(9(13)10(11)14)6-16-17-12(15)20/h3,5-6H,1,4H2,2H3,(H3,15,17,20)
InChIKeyHBAWFEBIGPSEJE-UHFFFAOYSA-N
XLogP2.95
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 52.95
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]thiourea
CID 19617604
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297

Frequently Asked Questions

What is the IUPAC name of [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea (CID 168535716) is [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea is C=CCOc1c(OC)cc(C=NNC(N)=S)c(Br)c1Br.
What is the InChIKey of [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
The InChIKey is HBAWFEBIGPSEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2S/c1-3-4-19-11-8(18-2)5-7(9(13)10(11)14)6-16-17-12(15)20/h3,5-6H,1,4H2,2H3,(H3,15,17,20).
What are the key properties of [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea?
[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea has a molecular weight of 423.13 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).