4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol

C11H12BrN3OS — CID 137173492

IUPAC4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol
SMILESCC(C)Nc1nnc(-c2cc(Br)ccc2O)s1
InChIInChI=1S/C11H12BrN3OS/c1-6(2)13-11-15-14-10(17-11)8-5-7(12)3-4-9(8)16/h3-6,16H,1-2H3,(H,13,15)
InChIKeyFODCZRKDPWWPAW-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.49
Rot. Bonds3

About 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol

4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 137173492) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol
PubChem CID137173492
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol
SMILESCC(C)Nc1nnc(-c2cc(Br)ccc2O)s1
InChIInChI=1S/C11H12BrN3OS/c1-6(2)13-11-15-14-10(17-11)8-5-7(12)3-4-9(8)16/h3-6,16H,1-2H3,(H,13,15)
InChIKeyFODCZRKDPWWPAW-UHFFFAOYSA-N
XLogP3.49
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-anilino-1,3,4-thiadiazol-2-yl)-4-bromophenol
CID 143729312
5-(5-bromo-2-fluorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 79742623
5-bromo-2-(5-iodo-1,3,4-thiadiazol-2-yl)phenol
CID 135978598
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 135770632
4-bromo-2-(5-bromo-2-methylphenyl)phenol
CID 170237414
(2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol
CID 99778666
5-(6-tert-butyl-2-methyl-3-pyridinyl)-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 82452198
1-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 114376146
5-(3-chlorophenyl)-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 121006251
2-amino-N-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 120989314
6-methyl-4-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-2-propylpyridazin-3-one
CID 82442832

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol (CID 137173492) is 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol is CC(C)Nc1nnc(-c2cc(Br)ccc2O)s1.
What is the InChIKey of 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is FODCZRKDPWWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-6(2)13-11-15-14-10(17-11)8-5-7(12)3-4-9(8)16/h3-6,16H,1-2H3,(H,13,15).
What are the key properties of 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol?
4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 314.21 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 137173492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).