2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate

C12H17F3N4O3S3 — CID 56529310

IUPAC2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESCCCNC(=O)CSc1nnc(SCCNC(=O)OCC(F)(F)F)s1
InChIInChI=1S/C12H17F3N4O3S3/c1-2-3-16-8(20)6-24-11-19-18-10(25-11)23-5-4-17-9(21)22-7-12(13,14)15/h2-7H2,1H3,(H,16,20)(H,17,21)
InChIKeyUSCWCQBZMZAFLI-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.54
Rot. Bonds10

About 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 56529310) has the molecular formula C12H17F3N4O3S3 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID56529310
Molecular FormulaC12H17F3N4O3S3
Molecular Weight418.49 g/mol
Exact Mass418.04
IUPAC Name2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESCCCNC(=O)CSc1nnc(SCCNC(=O)OCC(F)(F)F)s1
InChIInChI=1S/C12H17F3N4O3S3/c1-2-3-16-8(20)6-24-11-19-18-10(25-11)23-5-4-17-9(21)22-7-12(13,14)15/h2-7H2,1H3,(H,16,20)(H,17,21)
InChIKeyUSCWCQBZMZAFLI-UHFFFAOYSA-N
XLogP2.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate (CID 56529310) is 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate is CCCNC(=O)CSc1nnc(SCCNC(=O)OCC(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is USCWCQBZMZAFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3S3/c1-2-3-16-8(20)6-24-11-19-18-10(25-11)23-5-4-17-9(21)22-7-12(13,14)15/h2-7H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 418.49 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56529310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).