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

C11H15BrF3N3OS — CID 107492664

IUPACN-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H15BrF3N3OS/c1-10(2,3)8-7(20-17-16-8)9(19)18(5-4-12)6-11(13,14)15/h4-6H2,1-3H3
InChIKeyMHIXRQZVOZQFHW-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.23
Rot. Bonds4

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

N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (PubChem CID 107492664) has the molecular formula C11H15BrF3N3OS and a molecular weight of 374.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
PubChem CID107492664
Molecular FormulaC11H15BrF3N3OS
Molecular Weight374.23 g/mol
Exact Mass373.01
IUPAC NameN-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H15BrF3N3OS/c1-10(2,3)8-7(20-17-16-8)9(19)18(5-4-12)6-11(13,14)15/h4-6H2,1-3H3
InChIKeyMHIXRQZVOZQFHW-UHFFFAOYSA-N
XLogP3.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.23
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-ethyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 51073960
(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-difluoro-3-hydroxypropyl)thiadiazole-5-carboxamide
CID 106512272
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
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide
CID 107491121

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (CID 107492664) is N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is MHIXRQZVOZQFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3OS/c1-10(2,3)8-7(20-17-16-8)9(19)18(5-4-12)6-11(13,14)15/h4-6H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
N-(2-bromoethyl)-4-tert-butyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 374.23 g/mol, XLogP of 3.23, 4 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-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107492664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).