5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole

C14H20F2N2S — CID 153448003

IUPAC5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole
SMILESCC(C)[C@@H]1[C@@H](c2nsc(C3CCCCC3)n2)C1(F)F
InChIInChI=1S/C14H20F2N2S/c1-8(2)10-11(14(10,15)16)12-17-13(19-18-12)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyKPJHWRZAQWPHCT-MNOVXSKESA-N
MW286.39 g/mol
LogP4.59
Rot. Bonds3

About 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole

5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole (PubChem CID 153448003) has the molecular formula C14H20F2N2S and a molecular weight of 286.39 g/mol. Its IUPAC name is 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole
PubChem CID153448003
Molecular FormulaC14H20F2N2S
Molecular Weight286.39 g/mol
Exact Mass286.13
IUPAC Name5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole
SMILESCC(C)[C@@H]1[C@@H](c2nsc(C3CCCCC3)n2)C1(F)F
InChIInChI=1S/C14H20F2N2S/c1-8(2)10-11(14(10,15)16)12-17-13(19-18-12)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyKPJHWRZAQWPHCT-MNOVXSKESA-N
XLogP4.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole?
The IUPAC name of 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole (CID 153448003) is 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole is CC(C)[C@@H]1[C@@H](c2nsc(C3CCCCC3)n2)C1(F)F.
What is the InChIKey of 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole?
The InChIKey is KPJHWRZAQWPHCT-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20F2N2S/c1-8(2)10-11(14(10,15)16)12-17-13(19-18-12)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole?
5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole has a molecular weight of 286.39 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole is sourced from PubChem (CID 153448003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).