5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline

C12H12FN3S — CID 176617360

IUPAC5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline
SMILESCc1ccc(-c2nnc([C@H]3C[C@@H]3F)s2)cc1N
InChIInChI=1S/C12H12FN3S/c1-6-2-3-7(4-10(6)14)11-15-16-12(17-11)8-5-9(8)13/h2-4,8-9H,5,14H2,1H3/t8-,9-/m0/s1
InChIKeyQQYZGLZIXGEMFV-IUCAKERBSA-N
MW249.31 g/mol
LogP2.92
Rot. Bonds2

About 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline

5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline (PubChem CID 176617360) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline
PubChem CID176617360
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline
SMILESCc1ccc(-c2nnc([C@H]3C[C@@H]3F)s2)cc1N
InChIInChI=1S/C12H12FN3S/c1-6-2-3-7(4-10(6)14)11-15-16-12(17-11)8-5-9(8)13/h2-4,8-9H,5,14H2,1H3/t8-,9-/m0/s1
InChIKeyQQYZGLZIXGEMFV-IUCAKERBSA-N
XLogP2.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline?
The IUPAC name of 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline (CID 176617360) is 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline.
What is the SMILES notation for 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline?
The canonical SMILES for 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline is Cc1ccc(-c2nnc([C@H]3C[C@@H]3F)s2)cc1N.
What is the InChIKey of 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline?
The InChIKey is QQYZGLZIXGEMFV-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-6-2-3-7(4-10(6)14)11-15-16-12(17-11)8-5-9(8)13/h2-4,8-9H,5,14H2,1H3/t8-,9-/m0/s1.
What are the key properties of 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline?
5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline has a molecular weight of 249.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,2S)-2-fluorocyclopropyl]-1,3,4-thiadiazol-2-yl]-2-methylaniline is sourced from PubChem (CID 176617360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).