N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide

C11H16BrF2N3OS — CID 107491900

IUPACN-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C11H16BrF2N3OS/c1-11(2,3)9-8(19-16-15-9)10(18)17(5-4-12)6-7(13)14/h7H,4-6H2,1-3H3
InChIKeyDAWINRVJOONHJY-UHFFFAOYSA-N
MW356.24 g/mol
LogP2.94
Rot. Bonds5

About N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide

N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide (PubChem CID 107491900) has the molecular formula C11H16BrF2N3OS and a molecular weight of 356.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
PubChem CID107491900
Molecular FormulaC11H16BrF2N3OS
Molecular Weight356.24 g/mol
Exact Mass355.02
IUPAC NameN-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C11H16BrF2N3OS/c1-11(2,3)9-8(19-16-15-9)10(18)17(5-4-12)6-7(13)14/h7H,4-6H2,1-3H3
InChIKeyDAWINRVJOONHJY-UHFFFAOYSA-N
XLogP2.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N,4-triethyl-1,2,3-thiadiazole-5-carboxamide
CID 51073256
(4-Ethylthiadiazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 45863284
(4-ethylthiadiazol-5-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51929052
(4-ethylthiadiazol-5-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51929053
2-[(4-Tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265063
4-tert-butyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)thiadiazole-5-carboxamide
CID 107483246
N-(2-hydroxyethyl)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107483353
4-tert-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107483446
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 107491120
4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
CID 107491426
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 107491726
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide
CID 107491727

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide (CID 107491900) is N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is DAWINRVJOONHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF2N3OS/c1-11(2,3)9-8(19-16-15-9)10(18)17(5-4-12)6-7(13)14/h7H,4-6H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 356.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-tert-butyl-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107491900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).