1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea

C11H11F3N4OS3 — CID 166220526

IUPAC1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESCc1ccsc1-c1nsc(NC(=O)NCCSC(F)(F)F)n1
InChIInChI=1S/C11H11F3N4OS3/c1-6-2-4-20-7(6)8-16-10(22-18-8)17-9(19)15-3-5-21-11(12,13)14/h2,4H,3,5H2,1H3,(H2,15,16,17,18,19)
InChIKeyUEVFLXQIYKLMPX-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.95
Rot. Bonds5

About 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea

1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea (PubChem CID 166220526) has the molecular formula C11H11F3N4OS3 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
PubChem CID166220526
Molecular FormulaC11H11F3N4OS3
Molecular Weight368.43 g/mol
Exact Mass368.00
IUPAC Name1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESCc1ccsc1-c1nsc(NC(=O)NCCSC(F)(F)F)n1
InChIInChI=1S/C11H11F3N4OS3/c1-6-2-4-20-7(6)8-16-10(22-18-8)17-9(19)15-3-5-21-11(12,13)14/h2,4H,3,5H2,1H3,(H2,15,16,17,18,19)
InChIKeyUEVFLXQIYKLMPX-UHFFFAOYSA-N
XLogP3.95
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.95
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 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The IUPAC name of 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea (CID 166220526) is 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea is Cc1ccsc1-c1nsc(NC(=O)NCCSC(F)(F)F)n1.
What is the InChIKey of 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The InChIKey is UEVFLXQIYKLMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4OS3/c1-6-2-4-20-7(6)8-16-10(22-18-8)17-9(19)15-3-5-21-11(12,13)14/h2,4H,3,5H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea has a molecular weight of 368.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3-[2-(trifluoromethylsulfanyl)ethyl]urea is sourced from PubChem (CID 166220526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).