N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide

C12H19Br2N3OS — CID 107868164

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H19Br2N3OS/c1-5-12(6-13,7-14)15-10(18)8-9(11(2,3)4)16-17-19-8/h5-7H2,1-4H3,(H,15,18)
InChIKeyRCXMUSQVTSIJCN-UHFFFAOYSA-N
MW413.18 g/mol
LogP3.50
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide (PubChem CID 107868164) has the molecular formula C12H19Br2N3OS and a molecular weight of 413.18 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide
PubChem CID107868164
Molecular FormulaC12H19Br2N3OS
Molecular Weight413.18 g/mol
Exact Mass410.96
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H19Br2N3OS/c1-5-12(6-13,7-14)15-10(18)8-9(11(2,3)4)16-17-19-8/h5-7H2,1-4H3,(H,15,18)
InChIKeyRCXMUSQVTSIJCN-UHFFFAOYSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.18
LogP ≤ 53.50
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-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
CID 107491900
N-tert-butyl-4-ethylthiadiazole-5-carboxamide
CID 60665041
N-(2-cyanopropan-2-yl)-4-ethylthiadiazole-5-carboxamide
CID 60967101
N-(2-cyanobutan-2-yl)-4-ethylthiadiazole-5-carboxamide
CID 64202088
4-ethyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide
CID 64203900
N-(3-cyanopentan-3-yl)-4-ethylthiadiazole-5-carboxamide
CID 64868508
N-(2-cyanopropan-2-yl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204463
N-(1-amino-2-methylpropan-2-yl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204492
N-(2-bromoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204572
N-(2-cyanobutan-2-yl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204609
N-(3-cyanopentan-3-yl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204610
N-(3-bromopropyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204620

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide (CID 107868164) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide is CCC(CBr)(CBr)NC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide?
The InChIKey is RCXMUSQVTSIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2N3OS/c1-5-12(6-13,7-14)15-10(18)8-9(11(2,3)4)16-17-19-8/h5-7H2,1-4H3,(H,15,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide has a molecular weight of 413.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide is sourced from PubChem (CID 107868164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).