N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide

C12H20BrN3OS — CID 107156459

IUPACN-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC(Br)CC(C)(C)C
InChIInChI=1S/C12H20BrN3OS/c1-5-9-10(18-16-15-9)11(17)14-7-8(13)6-12(2,3)4/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyMIJIMJHYGWWEAY-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.03
Rot. Bonds5

About N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide

N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide (PubChem CID 107156459) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide
PubChem CID107156459
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC(Br)CC(C)(C)C
InChIInChI=1S/C12H20BrN3OS/c1-5-9-10(18-16-15-9)11(17)14-7-8(13)6-12(2,3)4/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyMIJIMJHYGWWEAY-UHFFFAOYSA-N
XLogP3.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.03
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-Ethyl-N-[2-(1-isopropylpiperidin-3-YL)ethyl]-1,2,3-thiadiazole-5-carboxamide
CID 56701372
N-cycloheptyl-4-ethylthiadiazole-5-carboxamide
CID 9192469
4-ethyl-N-[3-(2-methylpropoxy)propyl]thiadiazole-5-carboxamide
CID 45796421
4-tert-butyl-N-(3-methoxypropyl)thiadiazole-5-carboxamide
CID 86807030
4-ethyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiadiazole-5-carboxamide
CID 93618229
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 107491726
N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
CID 107491900
N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107492664
N-(2-bromoethyl)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 113966061
N-(3-amino-2,2-difluoropropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 114383434
N-(3-amino-2,2-difluoropropyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 114383694
4-ethyl-N-[(4-fluorocyclohexyl)methyl]thiadiazole-5-carboxamide
CID 166239910

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide (CID 107156459) is N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCC(Br)CC(C)(C)C.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide?
The InChIKey is MIJIMJHYGWWEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-5-9-10(18-16-15-9)11(17)14-7-8(13)6-12(2,3)4/h8H,5-7H2,1-4H3,(H,14,17).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide?
N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide has a molecular weight of 334.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 107156459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).