2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C10H12F3N5O2S2 — CID 8573545

IUPAC2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESC=CCNc1nnc(SCC(=O)NC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C10H12F3N5O2S2/c1-2-3-14-8-17-18-9(22-8)21-4-6(19)16-7(20)15-5-10(11,12)13/h2H,1,3-5H2,(H,14,17)(H2,15,16,19,20)
InChIKeyUETITSNOOKPHFM-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.62
Rot. Bonds7

About 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8573545) has the molecular formula C10H12F3N5O2S2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8573545
Molecular FormulaC10H12F3N5O2S2
Molecular Weight355.37 g/mol
Exact Mass355.04
IUPAC Name2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESC=CCNc1nnc(SCC(=O)NC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C10H12F3N5O2S2/c1-2-3-14-8-17-18-9(22-8)21-4-6(19)16-7(20)15-5-10(11,12)13/h2H,1,3-5H2,(H,14,17)(H2,15,16,19,20)
InChIKeyUETITSNOOKPHFM-UHFFFAOYSA-N
XLogP1.62
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8573545) is 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is C=CCNc1nnc(SCC(=O)NC(=O)NCC(F)(F)F)s1.
What is the InChIKey of 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is UETITSNOOKPHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2S2/c1-2-3-14-8-17-18-9(22-8)21-4-6(19)16-7(20)15-5-10(11,12)13/h2H,1,3-5H2,(H,14,17)(H2,15,16,19,20).
What are the key properties of 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 355.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8573545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).