5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine

C12H19F2N3S — CID 167755673

IUPAC5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1nnc(NCC2CCC(F)(F)C2)s1
InChIInChI=1S/C12H19F2N3S/c1-11(2,3)9-16-17-10(18-9)15-7-8-4-5-12(13,14)6-8/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyXZVVDGKMHQXGOD-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.68
Rot. Bonds3

About 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine

5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 167755673) has the molecular formula C12H19F2N3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID167755673
Molecular FormulaC12H19F2N3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1nnc(NCC2CCC(F)(F)C2)s1
InChIInChI=1S/C12H19F2N3S/c1-11(2,3)9-16-17-10(18-9)15-7-8-4-5-12(13,14)6-8/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyXZVVDGKMHQXGOD-UHFFFAOYSA-N
XLogP3.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine (CID 167755673) is 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)c1nnc(NCC2CCC(F)(F)C2)s1.
What is the InChIKey of 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XZVVDGKMHQXGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3S/c1-11(2,3)9-16-17-10(18-9)15-7-8-4-5-12(13,14)6-8/h8H,4-7H2,1-3H3,(H,15,17).
What are the key properties of 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine?
5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 275.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(3,3-difluorocyclopentyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 167755673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).