N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide

C11H18BrN3OS — CID 106845798

IUPACN-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCCCCBr
InChIInChI=1S/C11H18BrN3OS/c1-11(2,3)9-8(17-15-14-9)10(16)13-7-5-4-6-12/h4-7H2,1-3H3,(H,13,16)
InChIKeyAEWNOGLIZZPHBE-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.74
Rot. Bonds5

About N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide

N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide (PubChem CID 106845798) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide
PubChem CID106845798
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC NameN-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCCCCBr
InChIInChI=1S/C11H18BrN3OS/c1-11(2,3)9-8(17-15-14-9)10(16)13-7-5-4-6-12/h4-7H2,1-3H3,(H,13,16)
InChIKeyAEWNOGLIZZPHBE-UHFFFAOYSA-N
XLogP2.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide?
The IUPAC name of N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide (CID 106845798) is N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide?
The canonical SMILES for N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide?
The InChIKey is AEWNOGLIZZPHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/c1-11(2,3)9-8(17-15-14-9)10(16)13-7-5-4-6-12/h4-7H2,1-3H3,(H,13,16).
What are the key properties of N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide?
N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide has a molecular weight of 320.26 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide is sourced from PubChem (CID 106845798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).