N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine

C13H17N3S — CID 133365855

IUPACN-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1nnc(NCc2ccccc2)s1
InChIInChI=1S/C13H17N3S/c1-13(2,3)11-15-16-12(17-11)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
InChIKeyVUUFVXQCCYGSQF-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.45
Rot. Bonds3

About N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine

N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine (PubChem CID 133365855) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine
PubChem CID133365855
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1nnc(NCc2ccccc2)s1
InChIInChI=1S/C13H17N3S/c1-13(2,3)11-15-16-12(17-11)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
InChIKeyVUUFVXQCCYGSQF-UHFFFAOYSA-N
XLogP3.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine (CID 133365855) is N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine is CC(C)(C)c1nnc(NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine?
The InChIKey is VUUFVXQCCYGSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,3)11-15-16-12(17-11)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16).
What are the key properties of N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine?
N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-tert-butyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133365855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).