[5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide

C16H10F3N5S — CID 14951372

IUPAC[5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide
SMILESN#CNc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H10F3N5S/c17-16(18,19)10-4-3-5-11(8-10)22-13-7-2-1-6-12(13)14-23-24-15(25-14)21-9-20/h1-8,22H,(H,21,24)
InChIKeyVZQHTJARSRVOIR-UHFFFAOYSA-N
MW361.35 g/mol
LogP4.86
Rot. Bonds4

About [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide

[5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide (PubChem CID 14951372) has the molecular formula C16H10F3N5S and a molecular weight of 361.35 g/mol. Its IUPAC name is [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide.

Molecular Properties

Compound Name[5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide
PubChem CID14951372
Molecular FormulaC16H10F3N5S
Molecular Weight361.35 g/mol
Exact Mass361.06
IUPAC Name[5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide
SMILESN#CNc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H10F3N5S/c17-16(18,19)10-4-3-5-11(8-10)22-13-7-2-1-6-12(13)14-23-24-15(25-14)21-9-20/h1-8,22H,(H,21,24)
InChIKeyVZQHTJARSRVOIR-UHFFFAOYSA-N
XLogP4.86
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide?
The IUPAC name of [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide (CID 14951372) is [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide.
What is the SMILES notation for [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide?
The canonical SMILES for [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide is N#CNc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide?
The InChIKey is VZQHTJARSRVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5S/c17-16(18,19)10-4-3-5-11(8-10)22-13-7-2-1-6-12(13)14-23-24-15(25-14)21-9-20/h1-8,22H,(H,21,24).
What are the key properties of [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide?
[5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide has a molecular weight of 361.35 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,3,4-thiadiazol-2-yl]cyanamide is sourced from PubChem (CID 14951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).