1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol

C12H15N3OS2 — CID 116696174

IUPAC1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol
SMILESNCC(O)(CCSc1ncns1)c1ccccc1
InChIInChI=1S/C12H15N3OS2/c13-8-12(16,10-4-2-1-3-5-10)6-7-17-11-14-9-15-18-11/h1-5,9,16H,6-8,13H2
InChIKeyOLHMVNUGHQFEFM-UHFFFAOYSA-N
MW281.41 g/mol
LogP1.87
Rot. Bonds6

About 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol

1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol (PubChem CID 116696174) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol
PubChem CID116696174
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol
SMILESNCC(O)(CCSc1ncns1)c1ccccc1
InChIInChI=1S/C12H15N3OS2/c13-8-12(16,10-4-2-1-3-5-10)6-7-17-11-14-9-15-18-11/h1-5,9,16H,6-8,13H2
InChIKeyOLHMVNUGHQFEFM-UHFFFAOYSA-N
XLogP1.87
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
The IUPAC name of 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol (CID 116696174) is 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol.
What is the SMILES notation for 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
The canonical SMILES for 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol is NCC(O)(CCSc1ncns1)c1ccccc1.
What is the InChIKey of 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
The InChIKey is OLHMVNUGHQFEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c13-8-12(16,10-4-2-1-3-5-10)6-7-17-11-14-9-15-18-11/h1-5,9,16H,6-8,13H2.
What are the key properties of 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol has a molecular weight of 281.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenyl-4-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol is sourced from PubChem (CID 116696174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).