N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide

C13H22BrN3OS — CID 114164666

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)c1snnc1C(C)C
InChIInChI=1S/C13H22BrN3OS/c1-5-13(6-2,7-14)8-15-12(18)11-10(9(3)4)16-17-19-11/h9H,5-8H2,1-4H3,(H,15,18)
InChIKeyULQIVATWSPECFJ-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.59
Rot. Bonds7

About N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 114164666) has the molecular formula C13H22BrN3OS and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID114164666
Molecular FormulaC13H22BrN3OS
Molecular Weight348.31 g/mol
Exact Mass347.07
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)c1snnc1C(C)C
InChIInChI=1S/C13H22BrN3OS/c1-5-13(6-2,7-14)8-15-12(18)11-10(9(3)4)16-17-19-11/h9H,5-8H2,1-4H3,(H,15,18)
InChIKeyULQIVATWSPECFJ-UHFFFAOYSA-N
XLogP3.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 114164666) is N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide is CCC(CC)(CBr)CNC(=O)c1snnc1C(C)C.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is ULQIVATWSPECFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3OS/c1-5-13(6-2,7-14)8-15-12(18)11-10(9(3)4)16-17-19-11/h9H,5-8H2,1-4H3,(H,15,18).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 348.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 114164666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).