N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C11H15F2N5S2 — CID 18125546

IUPACN-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(SCc2nccn2C(F)F)s1
InChIInChI=1S/C11H15F2N5S2/c1-11(2,3)15-9-16-17-10(20-9)19-6-7-14-4-5-18(7)8(12)13/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyOZFFUFVLEOAEEL-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.63
Rot. Bonds5

About N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18125546) has the molecular formula C11H15F2N5S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18125546
Molecular FormulaC11H15F2N5S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC NameN-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(SCc2nccn2C(F)F)s1
InChIInChI=1S/C11H15F2N5S2/c1-11(2,3)15-9-16-17-10(20-9)19-6-7-14-4-5-18(7)8(12)13/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyOZFFUFVLEOAEEL-UHFFFAOYSA-N
XLogP3.63
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 18125546) is N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)Nc1nnc(SCc2nccn2C(F)F)s1.
What is the InChIKey of N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OZFFUFVLEOAEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5S2/c1-11(2,3)15-9-16-17-10(20-9)19-6-7-14-4-5-18(7)8(12)13/h4-5,8H,6H2,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 319.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18125546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).