2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol

C13H15Br2N3OS — CID 106260929

IUPAC2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
SMILESCC(C)Cc1nnc(NCc2cc(Br)c(O)c(Br)c2)s1
InChIInChI=1S/C13H15Br2N3OS/c1-7(2)3-11-17-18-13(20-11)16-6-8-4-9(14)12(19)10(15)5-8/h4-5,7,19H,3,6H2,1-2H3,(H,16,18)
InChIKeyBZJFJQMQLZIZBP-UHFFFAOYSA-N
MW421.16 g/mol
LogP4.58
Rot. Bonds5

About 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol

2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol (PubChem CID 106260929) has the molecular formula C13H15Br2N3OS and a molecular weight of 421.16 g/mol. Its IUPAC name is 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
PubChem CID106260929
Molecular FormulaC13H15Br2N3OS
Molecular Weight421.16 g/mol
Exact Mass418.93
IUPAC Name2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
SMILESCC(C)Cc1nnc(NCc2cc(Br)c(O)c(Br)c2)s1
InChIInChI=1S/C13H15Br2N3OS/c1-7(2)3-11-17-18-13(20-11)16-6-8-4-9(14)12(19)10(15)5-8/h4-5,7,19H,3,6H2,1-2H3,(H,16,18)
InChIKeyBZJFJQMQLZIZBP-UHFFFAOYSA-N
XLogP4.58
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934075
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 114165421
4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
CID 106260111
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 104739552
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051
N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260333
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260519
6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]pyridin-3-ol
CID 106260766
5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097
2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile
CID 106260993
N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926054

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol (CID 106260929) is 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol is CC(C)Cc1nnc(NCc2cc(Br)c(O)c(Br)c2)s1.
What is the InChIKey of 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The InChIKey is BZJFJQMQLZIZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3OS/c1-7(2)3-11-17-18-13(20-11)16-6-8-4-9(14)12(19)10(15)5-8/h4-5,7,19H,3,6H2,1-2H3,(H,16,18).
What are the key properties of 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol has a molecular weight of 421.16 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 106260929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).