N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide

C12H11BrFN3OS — CID 104779437

IUPACN-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFN3OS/c1-6(2)10-11(19-17-16-10)12(18)15-7-3-4-9(14)8(13)5-7/h3-6H,1-2H3,(H,15,18)
InChIKeyBHRRZQLLDVBHJM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.82
Rot. Bonds3

About N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide

N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 104779437) has the molecular formula C12H11BrFN3OS and a molecular weight of 344.21 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID104779437
Molecular FormulaC12H11BrFN3OS
Molecular Weight344.21 g/mol
Exact Mass342.98
IUPAC NameN-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFN3OS/c1-6(2)10-11(19-17-16-10)12(18)15-7-3-4-9(14)8(13)5-7/h3-6H,1-2H3,(H,15,18)
InChIKeyBHRRZQLLDVBHJM-UHFFFAOYSA-N
XLogP3.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-carbamothioyl-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204324
N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65206995
N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204481
N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204613
N-(4-fluoro-2-iodophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 79766714
N-(4-bromo-2-ethylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 81290411
N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 82694099
N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204662
2-fluoro-5-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54926713
N-(2-amino-5-methoxyphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204688
5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206662
N-(4-amino-3-bromophenyl)-4-methylthiadiazole-5-carboxamide
CID 82862458

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 104779437) is N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is BHRRZQLLDVBHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3OS/c1-6(2)10-11(19-17-16-10)12(18)15-7-3-4-9(14)8(13)5-7/h3-6H,1-2H3,(H,15,18).
What are the key properties of N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 104779437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).