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

C12H16N4S — CID 114879047

IUPACN-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccncc1-c1nsc(NC(C)(C)C)n1
InChIInChI=1S/C12H16N4S/c1-8-5-6-13-7-9(8)10-14-11(17-16-10)15-12(2,3)4/h5-7H,1-4H3,(H,14,15,16)
InChIKeyPGSWAWUZVSUZFA-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.12
Rot. Bonds2

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

N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine (PubChem CID 114879047) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine
PubChem CID114879047
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccncc1-c1nsc(NC(C)(C)C)n1
InChIInChI=1S/C12H16N4S/c1-8-5-6-13-7-9(8)10-14-11(17-16-10)15-12(2,3)4/h5-7H,1-4H3,(H,14,15,16)
InChIKeyPGSWAWUZVSUZFA-UHFFFAOYSA-N
XLogP3.12
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine (CID 114879047) is N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine is Cc1ccncc1-c1nsc(NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PGSWAWUZVSUZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-8-5-6-13-7-9(8)10-14-11(17-16-10)15-12(2,3)4/h5-7H,1-4H3,(H,14,15,16).
What are the key properties of N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 248.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114879047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).