[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea

C11H14BrN3OS — CID 5411864

IUPAC[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccc(Br)cc1/C=N\NC(N)=S
InChIInChI=1S/C11H14BrN3OS/c1-7(2)16-10-4-3-9(12)5-8(10)6-14-15-11(13)17/h3-7H,1-2H3,(H3,13,15,17)/b14-6-
InChIKeyTVZYYGAUFPXOTO-NSIKDUERSA-N
MW316.22 g/mol
LogP2.40
Rot. Bonds4

About [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea

[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 5411864) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID5411864
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccc(Br)cc1/C=N\NC(N)=S
InChIInChI=1S/C11H14BrN3OS/c1-7(2)16-10-4-3-9(12)5-8(10)6-14-15-11(13)17/h3-7H,1-2H3,(H3,13,15,17)/b14-6-
InChIKeyTVZYYGAUFPXOTO-NSIKDUERSA-N
XLogP2.40
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.40
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'}

Analyze [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 5411864) is [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea is CC(C)Oc1ccc(Br)cc1/C=N\NC(N)=S.
What is the InChIKey of [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is TVZYYGAUFPXOTO-NSIKDUERSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-7(2)16-10-4-3-9(12)5-8(10)6-14-15-11(13)17/h3-7H,1-2H3,(H3,13,15,17)/b14-6-.
What are the key properties of [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea?
[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 316.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5411864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).