N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide

C8H12BrN3OS — CID 114312469

IUPACN-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCCC(C)Br
InChIInChI=1S/C8H12BrN3OS/c1-5(9)3-4-10-8(13)7-6(2)11-12-14-7/h5H,3-4H2,1-2H3,(H,10,13)
InChIKeyQRUJIAOJXSHTFO-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.75
Rot. Bonds4

About N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide

N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide (PubChem CID 114312469) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide
PubChem CID114312469
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC NameN-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCCC(C)Br
InChIInChI=1S/C8H12BrN3OS/c1-5(9)3-4-10-8(13)7-6(2)11-12-14-7/h5H,3-4H2,1-2H3,(H,10,13)
InChIKeyQRUJIAOJXSHTFO-UHFFFAOYSA-N
XLogP1.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide
CID 114312667
N-ethyl-4-methylthiadiazole-5-carboxamide
CID 60660728
4-methyl-N-[3-(methylamino)propyl]thiadiazole-5-carboxamide
CID 43600601
N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide
CID 114309922
N-(1-bromo-4-methylpentan-2-yl)-4-methylthiadiazole-5-carboxamide
CID 114311643
3-methyl-2-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65220608
N-[2-(3,4-dimethylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 51585981
N-[2-ethyl-2-(hydroxymethyl)butyl]-4-methylthiadiazole-5-carboxamide
CID 102999194
4-methyl-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]thiadiazole-5-carboxamide
CID 90537705
4-methyl-N-[(2R)-2-phenylpropyl]thiadiazole-5-carboxamide
CID 9089953
N-(1-hydroxy-3-methylbutan-2-yl)-4-methylthiadiazole-5-carboxamide
CID 79253100
2,2-dimethyl-3-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid
CID 115427027

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide (CID 114312469) is N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCCC(C)Br.
What is the InChIKey of N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is QRUJIAOJXSHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-5(9)3-4-10-8(13)7-6(2)11-12-14-7/h5H,3-4H2,1-2H3,(H,10,13).
What are the key properties of N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide?
N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 278.18 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 114312469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).