N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H14F3N3S3 — CID 16576651

IUPACN-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(CSc2nnc(NCCc3cccs3)s2)c1
InChIInChI=1S/C16H14F3N3S3/c17-16(18,19)12-4-1-3-11(9-12)10-24-15-22-21-14(25-15)20-7-6-13-5-2-8-23-13/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyRXBYQDKZWQVNTD-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.57
Rot. Bonds7

About N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 16576651) has the molecular formula C16H14F3N3S3 and a molecular weight of 401.50 g/mol. Its IUPAC name is N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID16576651
Molecular FormulaC16H14F3N3S3
Molecular Weight401.50 g/mol
Exact Mass401.03
IUPAC NameN-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(CSc2nnc(NCCc3cccs3)s2)c1
InChIInChI=1S/C16H14F3N3S3/c17-16(18,19)12-4-1-3-11(9-12)10-24-15-22-21-14(25-15)20-7-6-13-5-2-8-23-13/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyRXBYQDKZWQVNTD-UHFFFAOYSA-N
XLogP5.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 16576651) is N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cccc(CSc2nnc(NCCc3cccs3)s2)c1.
What is the InChIKey of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RXBYQDKZWQVNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3S3/c17-16(18,19)12-4-1-3-11(9-12)10-24-15-22-21-14(25-15)20-7-6-13-5-2-8-23-13/h1-5,8-9H,6-7,10H2,(H,20,21).
What are the key properties of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 401.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16576651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).