4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole

C11H7BrN2S2 — CID 154086654

IUPAC4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(Br)c(N=C=S)c2)cs1
InChIInChI=1S/C11H7BrN2S2/c1-7-14-11(5-16-7)8-2-3-9(12)10(4-8)13-6-15/h2-5H,1H3
InChIKeyCHKCUVYYFAUVMI-UHFFFAOYSA-N
MW311.23 g/mol
LogP4.62
Rot. Bonds2

About 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole

4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole (PubChem CID 154086654) has the molecular formula C11H7BrN2S2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole
PubChem CID154086654
Molecular FormulaC11H7BrN2S2
Molecular Weight311.23 g/mol
Exact Mass309.92
IUPAC Name4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(Br)c(N=C=S)c2)cs1
InChIInChI=1S/C11H7BrN2S2/c1-7-14-11(5-16-7)8-2-3-9(12)10(4-8)13-6-15/h2-5H,1H3
InChIKeyCHKCUVYYFAUVMI-UHFFFAOYSA-N
XLogP4.62
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole?
The IUPAC name of 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole (CID 154086654) is 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole?
The canonical SMILES for 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole is Cc1nc(-c2ccc(Br)c(N=C=S)c2)cs1.
What is the InChIKey of 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole?
The InChIKey is CHKCUVYYFAUVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2S2/c1-7-14-11(5-16-7)8-2-3-9(12)10(4-8)13-6-15/h2-5H,1H3.
What are the key properties of 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole?
4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole has a molecular weight of 311.23 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-isothiocyanatophenyl)-2-methyl-1,3-thiazole is sourced from PubChem (CID 154086654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).