5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

C15H19N3OS — CID 699090

IUPAC5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(C3CCCCC3)cc2)s1
InChIInChI=1S/C15H19N3OS/c16-15-18-17-14(20-15)10-19-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,16,18)
InChIKeyCJRRQOSSOBTZFE-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.75
Rot. Bonds4

About 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 699090) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID699090
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc(C3CCCCC3)cc2)s1
InChIInChI=1S/C15H19N3OS/c16-15-18-17-14(20-15)10-19-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,16,18)
InChIKeyCJRRQOSSOBTZFE-UHFFFAOYSA-N
XLogP3.75
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 699090) is 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1.
What is the InChIKey of 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CJRRQOSSOBTZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c16-15-18-17-14(20-15)10-19-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,16,18).
What are the key properties of 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 289.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 699090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).