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

C13H18N4S — CID 114700767

IUPAC3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCc1cnccc1CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H18N4S/c1-9-7-14-6-5-10(9)8-15-12-16-11(17-18-12)13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16,17)
InChIKeyPQIDEWRIIDRNOP-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.15
Rot. Bonds3

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

3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 114700767) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID114700767
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCc1cnccc1CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H18N4S/c1-9-7-14-6-5-10(9)8-15-12-16-11(17-18-12)13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16,17)
InChIKeyPQIDEWRIIDRNOP-UHFFFAOYSA-N
XLogP3.15
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine (CID 114700767) is 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine is Cc1cnccc1CNc1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is PQIDEWRIIDRNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-7-14-6-5-10(9)8-15-12-16-11(17-18-12)13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16,17).
What are the key properties of 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 262.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114700767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).