N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide

C9H9F6N3OS2 — CID 658691

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
SMILESCCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H9F6N3OS2/c1-3-20-6-18-17-5(21-6)16-4(19)7(2,8(10,11)12)9(13,14)15/h3H2,1-2H3,(H,16,17,19)
InChIKeyCACIMFREAFKQBY-UHFFFAOYSA-N
MW353.31 g/mol
LogP3.72
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide (PubChem CID 658691) has the molecular formula C9H9F6N3OS2 and a molecular weight of 353.31 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
PubChem CID658691
Molecular FormulaC9H9F6N3OS2
Molecular Weight353.31 g/mol
Exact Mass353.01
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
SMILESCCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H9F6N3OS2/c1-3-20-6-18-17-5(21-6)16-4(19)7(2,8(10,11)12)9(13,14)15/h3H2,1-2H3,(H,16,17,19)
InChIKeyCACIMFREAFKQBY-UHFFFAOYSA-N
XLogP3.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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CID 5097188
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
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CID 38899434
1-amino-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 119674558
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
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CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide (CID 658691) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide is CCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide?
The InChIKey is CACIMFREAFKQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N3OS2/c1-3-20-6-18-17-5(21-6)16-4(19)7(2,8(10,11)12)9(13,14)15/h3H2,1-2H3,(H,16,17,19).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide has a molecular weight of 353.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 658691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).