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

C9H11F3N4OS2 — CID 7797343

IUPAC2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCNc1nnc(SCC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N4OS2/c1-2-3-13-7-15-16-8(19-7)18-4-6(17)14-5-9(10,11)12/h2H,1,3-5H2,(H,13,15)(H,14,17)
InChIKeyJKOMSCUCCMNBQE-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.91
Rot. Bonds7

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

2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 7797343) has the molecular formula C9H11F3N4OS2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID7797343
Molecular FormulaC9H11F3N4OS2
Molecular Weight312.34 g/mol
Exact Mass312.03
IUPAC Name2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCNc1nnc(SCC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N4OS2/c1-2-3-13-7-15-16-8(19-7)18-4-6(17)14-5-9(10,11)12/h2H,1,3-5H2,(H,13,15)(H,14,17)
InChIKeyJKOMSCUCCMNBQE-UHFFFAOYSA-N
XLogP1.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 7797343) is 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is C=CCNc1nnc(SCC(=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-trifluoroethyl)acetamide?
The InChIKey is JKOMSCUCCMNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS2/c1-2-3-13-7-15-16-8(19-7)18-4-6(17)14-5-9(10,11)12/h2H,1,3-5H2,(H,13,15)(H,14,17).
What are the key properties of 2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 312.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-trifluoroethyl)acetamide is sourced from PubChem (CID 7797343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).