[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea

C10H12BrN3O2S — CID 19617520

IUPAC[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(Br)c(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C10H12BrN3O2S/c1-15-8-3-6(5-13-14-10(12)17)7(11)4-9(8)16-2/h3-5H,1-2H3,(H3,12,14,17)/b13-5+
InChIKeyYBZYEVUULJYREI-WLRTZDKTSA-N
MW318.20 g/mol
LogP1.63
Rot. Bonds4

About [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea

[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 19617520) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID19617520
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(Br)c(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C10H12BrN3O2S/c1-15-8-3-6(5-13-14-10(12)17)7(11)4-9(8)16-2/h3-5H,1-2H3,(H3,12,14,17)/b13-5+
InChIKeyYBZYEVUULJYREI-WLRTZDKTSA-N
XLogP1.63
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea (CID 19617520) is [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(Br)c(/C=N/NC(N)=S)cc1OC.
What is the InChIKey of [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is YBZYEVUULJYREI-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H12BrN3O2S/c1-15-8-3-6(5-13-14-10(12)17)7(11)4-9(8)16-2/h3-5H,1-2H3,(H3,12,14,17)/b13-5+.
What are the key properties of [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 318.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 19617520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).