N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide

C11H17Br2N3OS — CID 107868025

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1snnc1C(C)C
InChIInChI=1S/C11H17Br2N3OS/c1-4-11(5-12,6-13)14-10(17)9-8(7(2)3)15-16-18-9/h7H,4-6H2,1-3H3,(H,14,17)
InChIKeyBNZQUPBJUUNURG-UHFFFAOYSA-N
MW399.15 g/mol
LogP3.33
Rot. Bonds6

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

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 107868025) has the molecular formula C11H17Br2N3OS and a molecular weight of 399.15 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID107868025
Molecular FormulaC11H17Br2N3OS
Molecular Weight399.15 g/mol
Exact Mass396.95
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1snnc1C(C)C
InChIInChI=1S/C11H17Br2N3OS/c1-4-11(5-12,6-13)14-10(17)9-8(7(2)3)15-16-18-9/h7H,4-6H2,1-3H3,(H,14,17)
InChIKeyBNZQUPBJUUNURG-UHFFFAOYSA-N
XLogP3.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.33
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-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 107868025) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide is CCC(CBr)(CBr)NC(=O)c1snnc1C(C)C.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is BNZQUPBJUUNURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2N3OS/c1-4-11(5-12,6-13)14-10(17)9-8(7(2)3)15-16-18-9/h7H,4-6H2,1-3H3,(H,14,17).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 399.15 g/mol, XLogP of 3.33, 6 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-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 107868025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).