N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide

C12H20BrN3OS — CID 113492979

IUPACN-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide
SMILESCC(C)C(Br)CNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20BrN3OS/c1-7(2)8(13)6-14-11(17)9-10(12(3,4)5)15-16-18-9/h7-8H,6H2,1-5H3,(H,14,17)
InChIKeyCEAOZWMYPYEKBD-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.98
Rot. Bonds4

About N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide

N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide (PubChem CID 113492979) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide
PubChem CID113492979
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC NameN-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide
SMILESCC(C)C(Br)CNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20BrN3OS/c1-7(2)8(13)6-14-11(17)9-10(12(3,4)5)15-16-18-9/h7-8H,6H2,1-5H3,(H,14,17)
InChIKeyCEAOZWMYPYEKBD-UHFFFAOYSA-N
XLogP2.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.98
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

4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
3-[(4-tert-butylthiadiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 65206184
4-tert-butyl-N-(2,2-dimethoxyethyl)thiadiazole-5-carboxamide
CID 65204875
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
CID 106117745
N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 106845798
4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide
CID 106129514
(2S)-2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 65206035
N-(4-aminobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 65204953
4-tert-butyl-N-(6-hydroxyhexyl)thiadiazole-5-carboxamide
CID 106512269
4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
CID 107847132
4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide
CID 113465915

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide (CID 113492979) is N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide is CC(C)C(Br)CNC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide?
The InChIKey is CEAOZWMYPYEKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-7(2)8(13)6-14-11(17)9-10(12(3,4)5)15-16-18-9/h7-8H,6H2,1-5H3,(H,14,17).
What are the key properties of N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide?
N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide has a molecular weight of 334.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide is sourced from PubChem (CID 113492979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).