4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

C13H14BrN3S — CID 91250733

IUPAC4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1scc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN3S/c1-9(2)15-16-13-17(3)12(8-18-13)10-4-6-11(14)7-5-10/h4-8H,1-3H3
InChIKeyHTKXHVMERLWTEY-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.81
Rot. Bonds2

About 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (PubChem CID 91250733) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
PubChem CID91250733
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1scc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN3S/c1-9(2)15-16-13-17(3)12(8-18-13)10-4-6-11(14)7-5-10/h4-8H,1-3H3
InChIKeyHTKXHVMERLWTEY-UHFFFAOYSA-N
XLogP3.81
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (CID 91250733) is 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is CC(C)=NN=c1scc(-c2ccc(Br)cc2)n1C.
What is the InChIKey of 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The InChIKey is HTKXHVMERLWTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-9(2)15-16-13-17(3)12(8-18-13)10-4-6-11(14)7-5-10/h4-8H,1-3H3.
What are the key properties of 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine has a molecular weight of 324.25 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 91250733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).