4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol

C16H23N3OS — CID 135524515

IUPAC4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2nsc(N)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23N3OS/c1-15(2,3)10-7-9(13-18-14(17)21-19-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,18,19)
InChIKeyHYHIPGJKSYRVCB-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.09
Rot. Bonds1

About 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol

4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol (PubChem CID 135524515) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol
PubChem CID135524515
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2nsc(N)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23N3OS/c1-15(2,3)10-7-9(13-18-14(17)21-19-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,18,19)
InChIKeyHYHIPGJKSYRVCB-UHFFFAOYSA-N
XLogP4.09
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol (CID 135524515) is 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(-c2nsc(N)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol?
The InChIKey is HYHIPGJKSYRVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-15(2,3)10-7-9(13-18-14(17)21-19-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,18,19).
What are the key properties of 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol?
4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol has a molecular weight of 305.45 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,2,4-thiadiazol-3-yl)-2,6-ditert-butylphenol is sourced from PubChem (CID 135524515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).