2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline

C14H18BrN3S — CID 23462229

IUPAC2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2c(Br)cccc2C(C)(C)C)s1
InChIInChI=1S/C14H18BrN3S/c1-9-17-18-12(19-9)8-16-13-10(14(2,3)4)6-5-7-11(13)15/h5-7,16H,8H2,1-4H3
InChIKeyVDFUPBINTJEHER-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.52
Rot. Bonds3

About 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline

2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 23462229) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID23462229
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2c(Br)cccc2C(C)(C)C)s1
InChIInChI=1S/C14H18BrN3S/c1-9-17-18-12(19-9)8-16-13-10(14(2,3)4)6-5-7-11(13)15/h5-7,16H,8H2,1-4H3
InChIKeyVDFUPBINTJEHER-UHFFFAOYSA-N
XLogP4.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 23462229) is 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is Cc1nnc(CNc2c(Br)cccc2C(C)(C)C)s1.
What is the InChIKey of 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is VDFUPBINTJEHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-9-17-18-12(19-9)8-16-13-10(14(2,3)4)6-5-7-11(13)15/h5-7,16H,8H2,1-4H3.
What are the key properties of 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 340.29 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 23462229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).