2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine

C7H10F3N3S3 — CID 115383699

IUPAC2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine
SMILESCSc1nnc(SCCNCC(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S3/c1-14-5-12-13-6(16-5)15-3-2-11-4-7(8,9)10/h11H,2-4H2,1H3
InChIKeyKFRBNKBIQHOSBT-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.50
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine

2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine (PubChem CID 115383699) has the molecular formula C7H10F3N3S3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine
PubChem CID115383699
Molecular FormulaC7H10F3N3S3
Molecular Weight289.37 g/mol
Exact Mass289.00
IUPAC Name2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine
SMILESCSc1nnc(SCCNCC(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S3/c1-14-5-12-13-6(16-5)15-3-2-11-4-7(8,9)10/h11H,2-4H2,1H3
InChIKeyKFRBNKBIQHOSBT-UHFFFAOYSA-N
XLogP2.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine (CID 115383699) is 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine is CSc1nnc(SCCNCC(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine?
The InChIKey is KFRBNKBIQHOSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S3/c1-14-5-12-13-6(16-5)15-3-2-11-4-7(8,9)10/h11H,2-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine?
2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine has a molecular weight of 289.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine is sourced from PubChem (CID 115383699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).