2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol

C6H10BrN3O3S — CID 107854391

IUPAC2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)Nc1nnc(Br)s1
InChIInChI=1S/C6H10BrN3O3S/c7-4-9-10-5(14-4)8-6(1-11,2-12)3-13/h11-13H,1-3H2,(H,8,10)
InChIKeyAIFAOCCBMSXBEK-UHFFFAOYSA-N
MW284.14 g/mol
LogP-0.57
Rot. Bonds5

About 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol

2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107854391) has the molecular formula C6H10BrN3O3S and a molecular weight of 284.14 g/mol. Its IUPAC name is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107854391
Molecular FormulaC6H10BrN3O3S
Molecular Weight284.14 g/mol
Exact Mass282.96
IUPAC Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)Nc1nnc(Br)s1
InChIInChI=1S/C6H10BrN3O3S/c7-4-9-10-5(14-4)8-6(1-11,2-12)3-13/h11-13H,1-3H2,(H,8,10)
InChIKeyAIFAOCCBMSXBEK-UHFFFAOYSA-N
XLogP-0.57
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (CID 107854391) is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)Nc1nnc(Br)s1.
What is the InChIKey of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is AIFAOCCBMSXBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3O3S/c7-4-9-10-5(14-4)8-6(1-11,2-12)3-13/h11-13H,1-3H2,(H,8,10).
What are the key properties of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 284.14 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107854391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).