2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole

C12H13BrN2S — CID 82490108

IUPAC2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Cc2ccccc2Br)s1
InChIInChI=1S/C12H13BrN2S/c1-8(2)12-15-14-11(16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3
InChIKeyBAZAXQBSKLUFCS-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.01
Rot. Bonds3

About 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole

2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 82490108) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID82490108
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Cc2ccccc2Br)s1
InChIInChI=1S/C12H13BrN2S/c1-8(2)12-15-14-11(16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3
InChIKeyBAZAXQBSKLUFCS-UHFFFAOYSA-N
XLogP4.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-bromophenyl)methyl]-1,3-thiazol-5-yl]ethanamine
CID 62830366
[2-[(2-bromophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362094
1-[2-[(2-bromophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 55118656
N-[[2-[(2-bromophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62830555
2-amino-2-phenyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]acetamide
CID 119334068
1-[2-[(2-bromophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 62830361
5-[[(2-bromophenyl)methyl-methylamino]methyl]-1,3,4-thiadiazol-2-amine
CID 80606807
3-[(2-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 62829306
2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422776
5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 82489305
2-[(2-bromophenyl)methyl]-1,3-thiazol-4-ol
CID 130501496
5-[(2-bromophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 82054770

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (CID 82490108) is 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(Cc2ccccc2Br)s1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is BAZAXQBSKLUFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8(2)12-15-14-11(16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 297.22 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 82490108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).