1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C16H12F3N5OS2 — CID 70088684

IUPAC1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C16H12F3N5OS2/c17-16(18,19)10-4-3-6-11(8-10)21-13(25)22-14-23-24-15(27-14)26-9-12-5-1-2-7-20-12/h1-8H,9H2,(H2,21,22,23,25)
InChIKeyVOFWTZARNCXFQW-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.89
Rot. Bonds5

About 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70088684) has the molecular formula C16H12F3N5OS2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID70088684
Molecular FormulaC16H12F3N5OS2
Molecular Weight411.43 g/mol
Exact Mass411.04
IUPAC Name1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C16H12F3N5OS2/c17-16(18,19)10-4-3-6-11(8-10)21-13(25)22-14-23-24-15(27-14)26-9-12-5-1-2-7-20-12/h1-8H,9H2,(H2,21,22,23,25)
InChIKeyVOFWTZARNCXFQW-UHFFFAOYSA-N
XLogP4.89
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 43990855
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56545352
2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43990843
N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833739
N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 5244754
4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561267
3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 741744

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 70088684) is 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2ccccn2)s1.
What is the InChIKey of 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VOFWTZARNCXFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5OS2/c17-16(18,19)10-4-3-6-11(8-10)21-13(25)22-14-23-24-15(27-14)26-9-12-5-1-2-7-20-12/h1-8H,9H2,(H2,21,22,23,25).
What are the key properties of 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 411.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70088684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).