N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide

C16H17F3N4O2S — CID 44608868

IUPACN-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)N(NC(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)14(25)23(15(2,3)4)21-13(24)10-6-5-7-11(8-10)16(17,18)19/h5-8H,1-4H3,(H,21,24)
InChIKeyFSUNPKREGJKUEY-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.45
Rot. Bonds2

About N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide

N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide (PubChem CID 44608868) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide
PubChem CID44608868
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC NameN-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide
SMILESCc1nnsc1C(=O)N(NC(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)14(25)23(15(2,3)4)21-13(24)10-6-5-7-11(8-10)16(17,18)19/h5-8H,1-4H3,(H,21,24)
InChIKeyFSUNPKREGJKUEY-UHFFFAOYSA-N
XLogP3.45
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide?
The IUPAC name of N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide (CID 44608868) is N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide.
What is the SMILES notation for N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide?
The canonical SMILES for N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide is Cc1nnsc1C(=O)N(NC(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide?
The InChIKey is FSUNPKREGJKUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)14(25)23(15(2,3)4)21-13(24)10-6-5-7-11(8-10)16(17,18)19/h5-8H,1-4H3,(H,21,24).
What are the key properties of N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide?
N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide has a molecular weight of 386.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-N'-[3-(trifluoromethyl)benzoyl]thiadiazole-5-carbohydrazide is sourced from PubChem (CID 44608868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).