[(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea

C13H18BrN3O2S — CID 19618027

IUPAC[(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCCCOc1c(Br)cc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C13H18BrN3O2S/c1-3-4-5-19-12-10(14)6-9(7-11(12)18-2)8-16-17-13(15)20/h6-8H,3-5H2,1-2H3,(H3,15,17,20)/b16-8+
InChIKeyDPDCAQSFVDRHMS-LZYBPNLTSA-N
MW360.28 g/mol
LogP2.80
Rot. Bonds7

About [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea

[(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 19618027) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID19618027
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name[(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCCCOc1c(Br)cc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C13H18BrN3O2S/c1-3-4-5-19-12-10(14)6-9(7-11(12)18-2)8-16-17-13(15)20/h6-8H,3-5H2,1-2H3,(H3,15,17,20)/b16-8+
InChIKeyDPDCAQSFVDRHMS-LZYBPNLTSA-N
XLogP2.80
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea (CID 19618027) is [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea is CCCCOc1c(Br)cc(/C=N/NC(N)=S)cc1OC.
What is the InChIKey of [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is DPDCAQSFVDRHMS-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-3-4-5-19-12-10(14)6-9(7-11(12)18-2)8-16-17-13(15)20/h6-8H,3-5H2,1-2H3,(H3,15,17,20)/b16-8+.
What are the key properties of [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea?
[(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 360.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 19618027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).