2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole

C12H12Br2N2OS — CID 112742087

IUPAC2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(-c2cc(Br)ccc2OC)s1
InChIInChI=1S/C12H12Br2N2OS/c1-3-9(14)12-16-15-11(18-12)8-6-7(13)4-5-10(8)17-2/h4-6,9H,3H2,1-2H3
InChIKeyOGOWZIGYHBQHIY-UHFFFAOYSA-N
MW392.12 g/mol
LogP4.82
Rot. Bonds4

About 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole

2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole (PubChem CID 112742087) has the molecular formula C12H12Br2N2OS and a molecular weight of 392.12 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole
PubChem CID112742087
Molecular FormulaC12H12Br2N2OS
Molecular Weight392.12 g/mol
Exact Mass389.90
IUPAC Name2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(-c2cc(Br)ccc2OC)s1
InChIInChI=1S/C12H12Br2N2OS/c1-3-9(14)12-16-15-11(18-12)8-6-7(13)4-5-10(8)17-2/h4-6,9H,3H2,1-2H3
InChIKeyOGOWZIGYHBQHIY-UHFFFAOYSA-N
XLogP4.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole
CID 107966909
2-(5-bromo-2-methoxyphenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887531
2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 81478264
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-5-yl]ethanol
CID 116852089
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61282726
1-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 114376146
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 115370308
[2-(5-bromo-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]hydrazine
CID 116887788
2-chloro-5-(2-methoxy-5-methylphenyl)-1,3,4-thiadiazole
CID 63386396
2-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3,4-oxadiazole
CID 82184372
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
1-[5-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 82308985

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole (CID 112742087) is 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole is CCC(Br)c1nnc(-c2cc(Br)ccc2OC)s1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole?
The InChIKey is OGOWZIGYHBQHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2OS/c1-3-9(14)12-16-15-11(18-12)8-6-7(13)4-5-10(8)17-2/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole?
2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole has a molecular weight of 392.12 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole is sourced from PubChem (CID 112742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).