[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea

C11H13Br2N3OS — CID 6874299

IUPAC[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1c(Br)cc(Br)cc1/C=N/NC(N)=S
InChIInChI=1S/C11H13Br2N3OS/c1-6(2)17-10-7(5-15-16-11(14)18)3-8(12)4-9(10)13/h3-6H,1-2H3,(H3,14,16,18)/b15-5+
InChIKeyISLRYAQCJYQFQU-PJQLUOCWSA-N
MW395.12 g/mol
LogP3.17
Rot. Bonds4

About [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea

[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 6874299) has the molecular formula C11H13Br2N3OS and a molecular weight of 395.12 g/mol. Its IUPAC name is [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID6874299
Molecular FormulaC11H13Br2N3OS
Molecular Weight395.12 g/mol
Exact Mass392.91
IUPAC Name[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1c(Br)cc(Br)cc1/C=N/NC(N)=S
InChIInChI=1S/C11H13Br2N3OS/c1-6(2)17-10-7(5-15-16-11(14)18)3-8(12)4-9(10)13/h3-6H,1-2H3,(H3,14,16,18)/b15-5+
InChIKeyISLRYAQCJYQFQU-PJQLUOCWSA-N
XLogP3.17
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.12
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 6874299) is [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea is CC(C)Oc1c(Br)cc(Br)cc1/C=N/NC(N)=S.
What is the InChIKey of [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is ISLRYAQCJYQFQU-PJQLUOCWSA-N. The full InChI is InChI=1S/C11H13Br2N3OS/c1-6(2)17-10-7(5-15-16-11(14)18)3-8(12)4-9(10)13/h3-6H,1-2H3,(H3,14,16,18)/b15-5+.
What are the key properties of [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 395.12 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6874299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).