N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine

C12H13F2N3S — CID 65268612

IUPACN-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2cc(F)cc(F)c2)ns1
InChIInChI=1S/C12H13F2N3S/c1-12(2,3)16-11-15-10(17-18-11)7-4-8(13)6-9(14)5-7/h4-6H,1-3H3,(H,15,16,17)
InChIKeyRTTBNBUKFMVEDE-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.69
Rot. Bonds2

About N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine

N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65268612) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine
PubChem CID65268612
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC NameN-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2cc(F)cc(F)c2)ns1
InChIInChI=1S/C12H13F2N3S/c1-12(2,3)16-11-15-10(17-18-11)7-4-8(13)6-9(14)5-7/h4-6H,1-3H3,(H,15,16,17)
InChIKeyRTTBNBUKFMVEDE-UHFFFAOYSA-N
XLogP3.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine (CID 65268612) is N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(-c2cc(F)cc(F)c2)ns1.
What is the InChIKey of N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RTTBNBUKFMVEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-12(2,3)16-11-15-10(17-18-11)7-4-8(13)6-9(14)5-7/h4-6H,1-3H3,(H,15,16,17).
What are the key properties of N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 269.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).