N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide

C9H12FN3OS — CID 167934126

IUPACN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C9H12FN3OS/c1-5(10)6(14)11-8-12-7(13-15-8)9(2,3)4/h1H2,2-4H3,(H,11,12,13,14)
InChIKeyXVWZFTMZIQZPID-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.26
Rot. Bonds2

About N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide

N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide (PubChem CID 167934126) has the molecular formula C9H12FN3OS and a molecular weight of 229.28 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide
PubChem CID167934126
Molecular FormulaC9H12FN3OS
Molecular Weight229.28 g/mol
Exact Mass229.07
IUPAC NameN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C9H12FN3OS/c1-5(10)6(14)11-8-12-7(13-15-8)9(2,3)4/h1H2,2-4H3,(H,11,12,13,14)
InChIKeyXVWZFTMZIQZPID-UHFFFAOYSA-N
XLogP2.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide?
The IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide (CID 167934126) is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide.
What is the SMILES notation for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide?
The canonical SMILES for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1nc(C(C)(C)C)ns1.
What is the InChIKey of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide?
The InChIKey is XVWZFTMZIQZPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3OS/c1-5(10)6(14)11-8-12-7(13-15-8)9(2,3)4/h1H2,2-4H3,(H,11,12,13,14).
What are the key properties of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide?
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide has a molecular weight of 229.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-fluoroprop-2-enamide is sourced from PubChem (CID 167934126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).