N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

C15H21N3OS — CID 80613826

IUPACN-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccc(CCC)cc2)s1
InChIInChI=1S/C15H21N3OS/c1-3-5-12-6-8-13(9-7-12)19-11-14-17-18-15(20-14)16-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,16,18)
InChIKeyYLNCCQBHQFHWDV-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.89
Rot. Bonds8

About N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80613826) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80613826
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccc(CCC)cc2)s1
InChIInChI=1S/C15H21N3OS/c1-3-5-12-6-8-13(9-7-12)19-11-14-17-18-15(20-14)16-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,16,18)
InChIKeyYLNCCQBHQFHWDV-UHFFFAOYSA-N
XLogP3.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 80613826) is N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COc2ccc(CCC)cc2)s1.
What is the InChIKey of N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YLNCCQBHQFHWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-5-12-6-8-13(9-7-12)19-11-14-17-18-15(20-14)16-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,16,18).
What are the key properties of N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80613826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).