2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C11H17F3N4OS2 — CID 16500054

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)NCC(F)(F)F)s1
InChIInChI=1S/C11H17F3N4OS2/c1-3-4-5-15-9-17-18-10(21-9)20-7(2)8(19)16-6-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyZJAKWWGQMVSSLU-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.91
Rot. Bonds8

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 16500054) has the molecular formula C11H17F3N4OS2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID16500054
Molecular FormulaC11H17F3N4OS2
Molecular Weight342.41 g/mol
Exact Mass342.08
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)NCC(F)(F)F)s1
InChIInChI=1S/C11H17F3N4OS2/c1-3-4-5-15-9-17-18-10(21-9)20-7(2)8(19)16-6-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyZJAKWWGQMVSSLU-UHFFFAOYSA-N
XLogP2.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 16500054) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CCCCNc1nnc(SC(C)C(=O)NCC(F)(F)F)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is ZJAKWWGQMVSSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS2/c1-3-4-5-15-9-17-18-10(21-9)20-7(2)8(19)16-6-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,16,19).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 342.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 16500054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).