4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol

C9H14BrN3OS — CID 106137434

IUPAC4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNc2nnc(Br)s2)CC1
InChIInChI=1S/C9H14BrN3OS/c10-8-12-13-9(15-8)11-5-6-1-3-7(14)4-2-6/h6-7,14H,1-5H2,(H,11,13)
InChIKeyVQDVCVIFULJJSF-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.26
Rot. Bonds3

About 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol

4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 106137434) has the molecular formula C9H14BrN3OS and a molecular weight of 292.20 g/mol. Its IUPAC name is 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol
PubChem CID106137434
Molecular FormulaC9H14BrN3OS
Molecular Weight292.20 g/mol
Exact Mass291.00
IUPAC Name4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNc2nnc(Br)s2)CC1
InChIInChI=1S/C9H14BrN3OS/c10-8-12-13-9(15-8)11-5-6-1-3-7(14)4-2-6/h6-7,14H,1-5H2,(H,11,13)
InChIKeyVQDVCVIFULJJSF-UHFFFAOYSA-N
XLogP2.26
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol (CID 106137434) is 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol is OC1CCC(CNc2nnc(Br)s2)CC1.
What is the InChIKey of 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is VQDVCVIFULJJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3OS/c10-8-12-13-9(15-8)11-5-6-1-3-7(14)4-2-6/h6-7,14H,1-5H2,(H,11,13).
What are the key properties of 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol?
4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 292.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106137434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).